N-methyl-N-[(E)-[1-[2-[2-[[(2E)-3-[(E)-[methyl(phenyl)hydrazinylidene]methyl]penta-2,4-dienylidene]amino]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]methylideneamino]aniline

C30H35N6S2+ — CID 143373711

IUPACN-methyl-N-[(E)-[1-[2-[2-[[(2E)-3-[(E)-[methyl(phenyl)hydrazinylidene]methyl]penta-2,4-dienylidene]amino]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]methylideneamino]aniline
SMILESC=CC(/C=N/N(C)c1ccccc1)=C\C=N\CCSSCC[n+]1ccc(/C=N/N(C)c2ccccc2)cc1
InChIInChI=1S/C30H35N6S2/c1-4-27(25-32-34(2)29-11-7-5-8-12-29)15-18-31-19-23-37-38-24-22-36-20-16-28(17-21-36)26-33-35(3)30-13-9-6-10-14-30/h4-18,20-21,25-26H,1,19,22-24H2,2-3H3/q+1/b27-15+,31-18+,32-25+
InChIKeyVREJDWRJGBPZGQ-UCNRCXLLSA-N
MW543.79 g/mol
LogP6.13
Rot. Bonds15

About N-methyl-N-[(E)-[1-[2-[2-[[(2E)-3-[(E)-[methyl(phenyl)hydrazinylidene]methyl]penta-2,4-dienylidene]amino]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]methylideneamino]aniline

N-methyl-N-[(E)-[1-[2-[2-[[(2E)-3-[(E)-[methyl(phenyl)hydrazinylidene]methyl]penta-2,4-dienylidene]amino]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]methylideneamino]aniline (PubChem CID 143373711) has the molecular formula C30H35N6S2+ and a molecular weight of 543.79 g/mol. Its IUPAC name is N-methyl-N-[(E)-[1-[2-[2-[[(2E)-3-[(E)-[methyl(phenyl)hydrazinylidene]methyl]penta-2,4-dienylidene]amino]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]methylideneamino]aniline.

Molecular Properties

Compound NameN-methyl-N-[(E)-[1-[2-[2-[[(2E)-3-[(E)-[methyl(phenyl)hydrazinylidene]methyl]penta-2,4-dienylidene]amino]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]methylideneamino]aniline
PubChem CID143373711
Molecular FormulaC30H35N6S2+
Molecular Weight543.79 g/mol
Exact Mass543.24
IUPAC NameN-methyl-N-[(E)-[1-[2-[2-[[(2E)-3-[(E)-[methyl(phenyl)hydrazinylidene]methyl]penta-2,4-dienylidene]amino]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]methylideneamino]aniline
SMILESC=CC(/C=N/N(C)c1ccccc1)=C\C=N\CCSSCC[n+]1ccc(/C=N/N(C)c2ccccc2)cc1
InChIInChI=1S/C30H35N6S2/c1-4-27(25-32-34(2)29-11-7-5-8-12-29)15-18-31-19-23-37-38-24-22-36-20-16-28(17-21-36)26-33-35(3)30-13-9-6-10-14-30/h4-18,20-21,25-26H,1,19,22-24H2,2-3H3/q+1/b27-15+,31-18+,32-25+
InChIKeyVREJDWRJGBPZGQ-UCNRCXLLSA-N
XLogP6.13
TPSA47.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.79
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-methyl-N-[(E)-[1-[2-[2-[[(2E)-3-[(E)-[methyl(phenyl)hydrazinylidene]methyl]penta-2,4-dienylidene]amino]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]methylideneamino]aniline with MolForge

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Related Compounds

N-methyl-N-[(E)-[1-[2-[2-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]methylideneamino]aniline
CID 58121438
1-S-[2-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]ethyl] 4-S-[2-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]ethyl] butanebis(thioate) dichloride
CID 158063089
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
N-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methylideneamino]-N-methylaniline
CID 76745592
4-[2-[1-[2-[2-[[5-[4-(dimethylamino)-2-methoxyphenyl]-3-ethenylpenta-2,4-dienylidene]amino]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methoxy-N,N-dimethylaniline
CID 123261757
2-[4-[3-ethenyl-5-[2-[2-[4-[2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethylimino]penta-1,3-dienyl]-N-(2-hydroxyethyl)anilino]ethanol
CID 123270943
N-methyl-N-[(E)-(1-pentylpyridin-1-ium-4-yl)methylideneamino]aniline
CID 143565582
N'-[4-[(1E,3E)-5-[2-[2-[4-[(E)-2-[4-[butyl(methyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethylimino]-3-ethenylpenta-1,3-dienyl]phenyl]-N'-methylpropane-1,3-diamine
CID 138638445
N-methyl-N-[(E)-[1-[[4-[[[(1Z,3E)-3-[(E)-[methyl(phenyl)hydrazinylidene]methyl]penta-1,3-dienyl]amino]methyl]phenyl]methyl]pyridin-1-ium-4-yl]methylideneamino]aniline
CID 142942305
[(1Z,3E)-3-[(E)-[methyl(phenyl)hydrazinylidene]methyl]penta-1,3-dienyl]-[2-[2-[2-[[2-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]azanium
CID 143373708
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
(E)-2-ethyl-4-[2-[2-(4-methanimidoylpyridin-1-ium-1-yl)ethyldisulfanyl]ethylimino]-N-methylbut-2-en-1-amine
CID 89196269

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(E)-[1-[2-[2-[[(2E)-3-[(E)-[methyl(phenyl)hydrazinylidene]methyl]penta-2,4-dienylidene]amino]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]methylideneamino]aniline?
The IUPAC name of N-methyl-N-[(E)-[1-[2-[2-[[(2E)-3-[(E)-[methyl(phenyl)hydrazinylidene]methyl]penta-2,4-dienylidene]amino]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]methylideneamino]aniline (CID 143373711) is N-methyl-N-[(E)-[1-[2-[2-[[(2E)-3-[(E)-[methyl(phenyl)hydrazinylidene]methyl]penta-2,4-dienylidene]amino]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]methylideneamino]aniline.
What is the SMILES notation for N-methyl-N-[(E)-[1-[2-[2-[[(2E)-3-[(E)-[methyl(phenyl)hydrazinylidene]methyl]penta-2,4-dienylidene]amino]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]methylideneamino]aniline?
The canonical SMILES for N-methyl-N-[(E)-[1-[2-[2-[[(2E)-3-[(E)-[methyl(phenyl)hydrazinylidene]methyl]penta-2,4-dienylidene]amino]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]methylideneamino]aniline is C=CC(/C=N/N(C)c1ccccc1)=C\C=N\CCSSCC[n+]1ccc(/C=N/N(C)c2ccccc2)cc1.
What is the InChIKey of N-methyl-N-[(E)-[1-[2-[2-[[(2E)-3-[(E)-[methyl(phenyl)hydrazinylidene]methyl]penta-2,4-dienylidene]amino]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]methylideneamino]aniline?
The InChIKey is VREJDWRJGBPZGQ-UCNRCXLLSA-N. The full InChI is InChI=1S/C30H35N6S2/c1-4-27(25-32-34(2)29-11-7-5-8-12-29)15-18-31-19-23-37-38-24-22-36-20-16-28(17-21-36)26-33-35(3)30-13-9-6-10-14-30/h4-18,20-21,25-26H,1,19,22-24H2,2-3H3/q+1/b27-15+,31-18+,32-25+.
What are the key properties of N-methyl-N-[(E)-[1-[2-[2-[[(2E)-3-[(E)-[methyl(phenyl)hydrazinylidene]methyl]penta-2,4-dienylidene]amino]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]methylideneamino]aniline?
N-methyl-N-[(E)-[1-[2-[2-[[(2E)-3-[(E)-[methyl(phenyl)hydrazinylidene]methyl]penta-2,4-dienylidene]amino]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]methylideneamino]aniline has a molecular weight of 543.79 g/mol, XLogP of 6.13, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(E)-[1-[2-[2-[[(2E)-3-[(E)-[methyl(phenyl)hydrazinylidene]methyl]penta-2,4-dienylidene]amino]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]methylideneamino]aniline is sourced from PubChem (CID 143373711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).