N-[(E)-[1-(6-bromohexyl)pyridin-1-ium-4-yl]methylideneamino]-N-methylaniline;2,4-dimethoxy-6-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]aniline;3,6-dimethoxy-2-(pyridin-4-yldiazenyl)aniline;tribromide

C64H78Br4N14O4 — CID 172985860

IUPACN-[(E)-[1-(6-bromohexyl)pyridin-1-ium-4-yl]methylideneamino]-N-methylaniline;2,4-dimethoxy-6-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]aniline;3,6-dimethoxy-2-(pyridin-4-yldiazenyl)aniline;tribromide
SMILESCN(/N=C/c1cc[n+](CCCCCCBr)cc1)c1ccccc1.COc1cc(/N=N/c2cc[n+](CCCCCC[n+]3ccc(/C=N\N(C)c4ccccc4)cc3)cc2)c(N)c(OC)c1.COc1ccc(OC)c(/N=N/c2ccncc2)c1N.[Br-].[Br-].[Br-]
InChIInChI=1S/C32H38N7O2.C19H25BrN3.C13H14N4O2.3BrH/c1-37(28-11-7-6-8-12-28)34-25-26-13-19-38(20-14-26)17-9-4-5-10-18-39-21-15-27(16-22-39)35-36-30-23-29(40-2)24-31(41-3)32(30)33;1-22(19-9-5-4-6-10-19)21-17-18-11-15-23(16-12-18)14-8-3-2-7-13-20;1-18-10-3-4-11(19-2)13(12(10)14)17-16-9-5-7-15-8-6-9;;;/h6-8,11-16,19-25,33H,4-5,9-10,17-18H2,1-3H3;4-6,9-12,15-17H,2-3,7-8,13-14H2,1H3;3-8H,14H2,1-2H3;3*1H/q2*+1;;;;/p-2/b;;17-16+;;;
InChIKeyINPYJODLASQIEH-RNLYSOKLSA-L
MW1427.04 g/mol
LogP4.52
Rot. Bonds27

About N-[(E)-[1-(6-bromohexyl)pyridin-1-ium-4-yl]methylideneamino]-N-methylaniline;2,4-dimethoxy-6-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]aniline;3,6-dimethoxy-2-(pyridin-4-yldiazenyl)aniline;tribromide

N-[(E)-[1-(6-bromohexyl)pyridin-1-ium-4-yl]methylideneamino]-N-methylaniline;2,4-dimethoxy-6-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]aniline;3,6-dimethoxy-2-(pyridin-4-yldiazenyl)aniline;tribromide (PubChem CID 172985860) has the molecular formula C64H78Br4N14O4 and a molecular weight of 1427.04 g/mol. Its IUPAC name is N-[(E)-[1-(6-bromohexyl)pyridin-1-ium-4-yl]methylideneamino]-N-methylaniline;2,4-dimethoxy-6-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]aniline;3,6-dimethoxy-2-(pyridin-4-yldiazenyl)aniline;tribromide.

Molecular Properties

Compound NameN-[(E)-[1-(6-bromohexyl)pyridin-1-ium-4-yl]methylideneamino]-N-methylaniline;2,4-dimethoxy-6-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]aniline;3,6-dimethoxy-2-(pyridin-4-yldiazenyl)aniline;tribromide
PubChem CID172985860
Molecular FormulaC64H78Br4N14O4
Molecular Weight1427.04 g/mol
Exact Mass1422.31
IUPAC NameN-[(E)-[1-(6-bromohexyl)pyridin-1-ium-4-yl]methylideneamino]-N-methylaniline;2,4-dimethoxy-6-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]aniline;3,6-dimethoxy-2-(pyridin-4-yldiazenyl)aniline;tribromide
SMILESCN(/N=C/c1cc[n+](CCCCCCBr)cc1)c1ccccc1.COc1cc(/N=N/c2cc[n+](CCCCCC[n+]3ccc(/C=N\N(C)c4ccccc4)cc3)cc2)c(N)c(OC)c1.COc1ccc(OC)c(/N=N/c2ccncc2)c1N.[Br-].[Br-].[Br-]
InChIInChI=1S/C32H38N7O2.C19H25BrN3.C13H14N4O2.3BrH/c1-37(28-11-7-6-8-12-28)34-25-26-13-19-38(20-14-26)17-9-4-5-10-18-39-21-15-27(16-22-39)35-36-30-23-29(40-2)24-31(41-3)32(30)33;1-22(19-9-5-4-6-10-19)21-17-18-11-15-23(16-12-18)14-8-3-2-7-13-20;1-18-10-3-4-11(19-2)13(12(10)14)17-16-9-5-7-15-8-6-9;;;/h6-8,11-16,19-25,33H,4-5,9-10,17-18H2,1-3H3;4-6,9-12,15-17H,2-3,7-8,13-14H2,1H3;3-8H,14H2,1-2H3;3*1H/q2*+1;;;;/p-2/b;;17-16+;;;
InChIKeyINPYJODLASQIEH-RNLYSOKLSA-L
XLogP4.52
TPSA194.13 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds27
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001427.04
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze N-[(E)-[1-(6-bromohexyl)pyridin-1-ium-4-yl]methylideneamino]-N-methylaniline;2,4-dimethoxy-6-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]aniline;3,6-dimethoxy-2-(pyridin-4-yldiazenyl)aniline;tribromide with MolForge

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Related Compounds

N-[(E)-[1-(6-bromohexyl)pyridin-1-ium-4-yl]methylideneamino]-N-methylaniline;N,N,3,5-tetramethyl-4-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]aniline;N,N,3,5-tetramethyl-4-(pyridin-4-yldiazenyl)aniline;tribromide
CID 172961536
1,5-dibromopentane;N-methyl-N-[(E)-[1-[5-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylideneamino]aniline;N-methyl-N-[(E)-pyridin-4-ylmethylideneamino]aniline;dibromide
CID 172971431
N-methyl-N-[(E)-[1-[6-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]methylideneamino]aniline
CID 23117094
methyl 5-(dimethylamino)-2-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]benzoate dibromide
CID 172986944
N,N-dimethyl-4-[[1-[3-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]diazenyl]aniline dibromide
CID 172919753
4-methoxy-N-[(E)-[1-[5-[4-[(E)-[(4-methoxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylideneamino]-N-methylaniline
CID 58637419
N-benzyl-N-ethyl-3-methyl-4-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]aniline
CID 59000102
N,N-dimethyl-4-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-2-yl]diazenyl]aniline dichloride
CID 172953453
N-methyl-N-[(E)-(1-pentylpyridin-1-ium-4-yl)methylideneamino]aniline
CID 143565582
N-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methylideneamino]-N-methylaniline
CID 76745592
2-[N-(2-hydroxyethyl)-4-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-2-yl]diazenyl]anilino]ethanol
CID 59000091
N-methyl-N-[(E)-[1-[6-[9-[(E)-[methyl(phenyl)hydrazinylidene]methyl]acridin-10-ium-10-yl]hexyl]pyridin-1-ium-4-yl]methylideneamino]aniline
CID 58637435

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-(6-bromohexyl)pyridin-1-ium-4-yl]methylideneamino]-N-methylaniline;2,4-dimethoxy-6-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]aniline;3,6-dimethoxy-2-(pyridin-4-yldiazenyl)aniline;tribromide?
The IUPAC name of N-[(E)-[1-(6-bromohexyl)pyridin-1-ium-4-yl]methylideneamino]-N-methylaniline;2,4-dimethoxy-6-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]aniline;3,6-dimethoxy-2-(pyridin-4-yldiazenyl)aniline;tribromide (CID 172985860) is N-[(E)-[1-(6-bromohexyl)pyridin-1-ium-4-yl]methylideneamino]-N-methylaniline;2,4-dimethoxy-6-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]aniline;3,6-dimethoxy-2-(pyridin-4-yldiazenyl)aniline;tribromide.
What is the SMILES notation for N-[(E)-[1-(6-bromohexyl)pyridin-1-ium-4-yl]methylideneamino]-N-methylaniline;2,4-dimethoxy-6-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]aniline;3,6-dimethoxy-2-(pyridin-4-yldiazenyl)aniline;tribromide?
The canonical SMILES for N-[(E)-[1-(6-bromohexyl)pyridin-1-ium-4-yl]methylideneamino]-N-methylaniline;2,4-dimethoxy-6-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]aniline;3,6-dimethoxy-2-(pyridin-4-yldiazenyl)aniline;tribromide is CN(/N=C/c1cc[n+](CCCCCCBr)cc1)c1ccccc1.COc1cc(/N=N/c2cc[n+](CCCCCC[n+]3ccc(/C=N\N(C)c4ccccc4)cc3)cc2)c(N)c(OC)c1.COc1ccc(OC)c(/N=N/c2ccncc2)c1N.[Br-].[Br-].[Br-].
What is the InChIKey of N-[(E)-[1-(6-bromohexyl)pyridin-1-ium-4-yl]methylideneamino]-N-methylaniline;2,4-dimethoxy-6-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]aniline;3,6-dimethoxy-2-(pyridin-4-yldiazenyl)aniline;tribromide?
The InChIKey is INPYJODLASQIEH-RNLYSOKLSA-L. The full InChI is InChI=1S/C32H38N7O2.C19H25BrN3.C13H14N4O2.3BrH/c1-37(28-11-7-6-8-12-28)34-25-26-13-19-38(20-14-26)17-9-4-5-10-18-39-21-15-27(16-22-39)35-36-30-23-29(40-2)24-31(41-3)32(30)33;1-22(19-9-5-4-6-10-19)21-17-18-11-15-23(16-12-18)14-8-3-2-7-13-20;1-18-10-3-4-11(19-2)13(12(10)14)17-16-9-5-7-15-8-6-9;;;/h6-8,11-16,19-25,33H,4-5,9-10,17-18H2,1-3H3;4-6,9-12,15-17H,2-3,7-8,13-14H2,1H3;3-8H,14H2,1-2H3;3*1H/q2*+1;;;;/p-2/b;;17-16+;;;.
What are the key properties of N-[(E)-[1-(6-bromohexyl)pyridin-1-ium-4-yl]methylideneamino]-N-methylaniline;2,4-dimethoxy-6-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]aniline;3,6-dimethoxy-2-(pyridin-4-yldiazenyl)aniline;tribromide?
N-[(E)-[1-(6-bromohexyl)pyridin-1-ium-4-yl]methylideneamino]-N-methylaniline;2,4-dimethoxy-6-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]aniline;3,6-dimethoxy-2-(pyridin-4-yldiazenyl)aniline;tribromide has a molecular weight of 1427.04 g/mol, XLogP of 4.52, 27 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(6-bromohexyl)pyridin-1-ium-4-yl]methylideneamino]-N-methylaniline;2,4-dimethoxy-6-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]aniline;3,6-dimethoxy-2-(pyridin-4-yldiazenyl)aniline;tribromide is sourced from PubChem (CID 172985860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).