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

C30H34N6S2+2 — CID 58121438

IUPACN-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
SMILESCN(/N=C\c1cc[n+](CCSSCC[n+]2ccc(/C=N/N(C)c3ccccc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C30H34N6S2/c1-33(29-9-5-3-6-10-29)31-25-27-13-17-35(18-14-27)21-23-37-38-24-22-36-19-15-28(16-20-36)26-32-34(2)30-11-7-4-8-12-30/h3-20,25-26H,21-24H2,1-2H3/q+2
InChIKeyYUMAJDWXOLKZNL-UHFFFAOYSA-N
MW542.78 g/mol
LogP5.28
Rot. Bonds13

About 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

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 (PubChem CID 58121438) has the molecular formula C30H34N6S2+2 and a molecular weight of 542.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID58121438
Molecular FormulaC30H34N6S2+2
Molecular Weight542.78 g/mol
Exact Mass542.23
IUPAC NameN-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
SMILESCN(/N=C\c1cc[n+](CCSSCC[n+]2ccc(/C=N/N(C)c3ccccc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C30H34N6S2/c1-33(29-9-5-3-6-10-29)31-25-27-13-17-35(18-14-27)21-23-37-38-24-22-36-19-15-28(16-20-36)26-32-34(2)30-11-7-4-8-12-30/h3-20,25-26H,21-24H2,1-2H3/q+2
InChIKeyYUMAJDWXOLKZNL-UHFFFAOYSA-N
XLogP5.28
TPSA38.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.78
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(/N=C\c1cc[n+](CCSSCC[n+]2ccc(/C=N/N(C)c3ccccc3)cc2)cc1)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is YUMAJDWXOLKZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6S2/c1-33(29-9-5-3-6-10-29)31-25-27-13-17-35(18-14-27)21-23-37-38-24-22-36-19-15-28(16-20-36)26-32-34(2)30-11-7-4-8-12-30/h3-20,25-26H,21-24H2,1-2H3/q+2.
What are the key properties of 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?
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 has a molecular weight of 542.78 g/mol, XLogP of 5.28, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58121438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).