8,8'-PENTAMETHYLENEDI-CAFFEINE

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Details

Stereochemistry	ACHIRAL
Molecular Formula	C21H28N8O4
Molecular Weight	456.4982
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 8,8'-PENTAMETHYLENEDI-CAFFEINE

Structure Search

SMILES

CN1C(CCCCCC2=NC3=C(N2C)C(=O)N(C)C(=O)N3C)=NC4=C1C(=O)N(C)C(=O)N4C

InChI

InChIKey=ZPKSNVULVBWGOI-UHFFFAOYSA-N

InChI=1S/C21H28N8O4/c1-24-12(22-16-14(24)18(30)28(5)20(32)26(16)3)10-8-7-9-11-13-23-17-15(25(13)2)19(31)29(6)21(33)27(17)4/h7-11H2,1-6H3

HIDE SMILES / InChI

Molecular Formula	C21H28N8O4
Molecular Weight	456.4982
Charge	0
Count

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

Approval Year

Substance Class	Chemical Created by `admin` on `Tue Apr 01 19:33:35 GMT 2025` Edited by `admin` on `Tue Apr 01 19:33:35 GMT 2025`
Record UNII	U5M98U6PD4
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

8,8'-PENTAMETHYLENEDI-CAFFEINE

Systematic Name

English

NSC-14416

Preferred Name

English

1H-PURINE-2,6-DIONE, 8,8'-(1,5-PENTANEDIYL)BIS(3,7-DIHYDRO-1,3,7-TRIMETHYL-

Systematic Name

English

Code System Code Type Description

CAS

5426-93-7

Created by admin on Tue Apr 01 19:33:35 GMT 2025 , Edited by admin on Tue Apr 01 19:33:35 GMT 2025

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PUBCHEM

225249

Created by admin on Tue Apr 01 19:33:35 GMT 2025 , Edited by admin on Tue Apr 01 19:33:35 GMT 2025

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NSC

14416

Created by admin on Tue Apr 01 19:33:35 GMT 2025 , Edited by admin on Tue Apr 01 19:33:35 GMT 2025

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FDA UNII

U5M98U6PD4

Created by admin on Tue Apr 01 19:33:35 GMT 2025 , Edited by admin on Tue Apr 01 19:33:35 GMT 2025

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EPA CompTox

DTXSID80202621

Created by admin on Tue Apr 01 19:33:35 GMT 2025 , Edited by admin on Tue Apr 01 19:33:35 GMT 2025

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