α-Benidipine hydrochloride, (+)-

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C28H31N3O6.ClH
Molecular Weight	542.023
Optical Activity	( + )
Defined Stereocenters	2 / 2
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of α-Benidipine hydrochloride, (+)-

Structure Search

SMILES

Cl.COC(=O)C1=C(C)NC(C)=C([C@H]1C2=CC(=CC=C2)[N+]([O-])=O)C(=O)O[C@H]3CCCN(CC4=CC=CC=C4)C3

InChI

InChIKey=KILKDKRQBYMKQX-MHUAFMOUSA-N

InChI=1S/C28H31N3O6.ClH/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20;/h4-7,9-12,15,23,26,29H,8,13-14,16-17H2,1-3H3;1H/t23-,26-;/m0./s1

HIDE SMILES / InChI

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

Molecular Formula	C28H31N3O6
Molecular Weight	505.5622
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	2 / 2
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 19:46:43 GMT 2023` Edited by `admin` on `Sat Dec 16 19:46:43 GMT 2023`
Record UNII	P2D9DR259X
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

α-Benidipine hydrochloride, (+)-

Common Name

English

(S,S)-KW 3049

Systematic Name

English

(+)-α-Benidipine hydrochloride

Common Name

English

3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 3-methyl 5-[(3S)-1-(phenylmethyl)-3-piperidinyl] ester, hydrochloride (1:1), (4S)

Systematic Name

English

3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, methyl 1-(phenylmethyl)-3-piperidinyl ester, monohydrochloride, [S-(R*,R*)]

Systematic Name

English

3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, methyl (3S)-1-(phenylmethyl)-3-piperidinyl ester, monohydrochloride, (4S)

Systematic Name

English

Code System Code Type Description

FDA UNII

P2D9DR259X

Created by admin on Sat Dec 16 19:46:43 GMT 2023 , Edited by admin on Sat Dec 16 19:46:43 GMT 2023

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PUBCHEM

3088702

Created by admin on Sat Dec 16 19:46:43 GMT 2023 , Edited by admin on Sat Dec 16 19:46:43 GMT 2023

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CAS

129262-08-4

Created by admin on Sat Dec 16 19:46:43 GMT 2023 , Edited by admin on Sat Dec 16 19:46:43 GMT 2023

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