BENTIAMINE HYDROCHLORIDE

Details

Stereochemistry	ACHIRAL
Molecular Formula	C26H26N4O4S.ClH
Molecular Weight	527.035
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

Cl.C\C(N(CC1=CN=C(C)N=C1N)C=O)=C(/CCOC(=O)C2=CC=CC=C2)SC(=O)C3=CC=CC=C3

InChI

InChIKey=DDEDPQYNISJXLF-XTMYEIJHSA-N

InChI=1S/C26H26N4O4S.ClH/c1-18(30(17-31)16-22-15-28-19(2)29-24(22)27)23(35-26(33)21-11-7-4-8-12-21)13-14-34-25(32)20-9-5-3-6-10-20;/h3-12,15,17H,13-14,16H2,1-2H3,(H2,27,28,29);1H/b23-18-;

HIDE SMILES / InChI

Molecular Formula	C26H26N4O4S
Molecular Weight	490.574
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	1
Optical Activity	NONE

Molecular Formula	ClH
Molecular Weight	36.461
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Description
Sources: https://www.ncbi.nlm.nih.gov/pubmed/4024157

Bentiamine (also known as dibenzoyl thiamine), a derivative of thiamine, is rapidly absorbed and converted to thiamine. Experiments on rodent have shown that this compound had low toxicity and absence of carcinogenicity.

Approval Year

PubMed

Title	Date	PubMed
Tumorigenic and toxic effect of O,S-dibenzoyl thiamine hydrochloride in prolonged dietary administration to rats.	1985 Jul	4024157

Patents

Substance Class	Chemical Created by `admin` on `Fri Dec 15 19:48:53 GMT 2023` Edited by `admin` on `Fri Dec 15 19:48:53 GMT 2023`
Record UNII	5NN51N973R
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

BENTIAMINE HYDROCHLORIDE

Common Name

English

BENZOIC ACID, THIO-, S-ESTER WITH N-((4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL)-N-(4-HYDROXY-2-MERCAPTO-1-METHYL-1-BUTENYL)FORMAMIDE, BENZOATE, HYDROCHLORIDE

Systematic Name

English

S-(2-(((4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL)FORMYLAMINO)-1-(2-(BENZOYLOXY)ETHYL)PROP-1-EN-1-YL) BENZENECARBOTHIOATE MONOHYDROCHLORIDE

Systematic Name

English

BENZENECARBOTHIOIC ACID, S-(2-(((4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL)FORMYLAMINO)-1-(2-(BENZOYLOXY)ETHYL)-1-PROPEN-1-YL) ESTER, HYDROCHLORIDE (1:1)

Systematic Name

English

O,S-DIBENZOYL THIAMINE HYDROCHLORIDE

Common Name

English

DIBENZOYLTHIAMINE HYDROCHLORIDE

Common Name

English

BENZENECARBOTHIOIC ACID, S-(2-(((4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL)FORMYLAMINO)-1-(2-(BENZOYLOXY)ETHYL)-1-PROPENYL) ESTER, MONOHYDROCHLORIDE

Systematic Name

English

FORMAMIDE, N-((4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL)-N-(4-HYDROXY-2-MERCAPTO-1-METHYL-1-BUTENYL)-, DIBENZOATE, HYDROCHLORIDE

Systematic Name

English

BENZOIC ACID, THIO-, S-ESTER WITH N-((4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL)-N-(4-HYDROXY-2-MERCAPTO-1-METHYL-1-BUTENYL)FORMAMIDE BENZOATE (ESTER), MONOHYDROCHLORIDE

Systematic Name

English

Code System Code Type Description

ECHA (EC/EINECS)

218-279-4