2-[(1E,3E,5Z)-5-(6-methyliminocyclohexa-2,4-dien-1-ylidene)penta-1,3-dienyl]-N-[2-[2-[2-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline

C40H41N4S2+ — CID 143546600

About 2-[(1E,3E,5Z)-5-(6-methyliminocyclohexa-2,4-dien-1-ylidene)penta-1,3-dienyl]-N-[2-[2-[2-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline

2-[(1E,3E,5Z)-5-(6-methyliminocyclohexa-2,4-dien-1-ylidene)penta-1,3-dienyl]-N-[2-[2-[2-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline (PubChem CID 143546600) has the molecular formula C40H41N4S2+ and a molecular weight of 641.93 g/mol. Its IUPAC name is 2-[(1E,3E,5Z)-5-(6-methyliminocyclohexa-2,4-dien-1-ylidene)penta-1,3-dienyl]-N-[2-[2-[2-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline.

Molecular Properties

• Compound Name: 2-[(1E,3E,5Z)-5-(6-methyliminocyclohexa-2,4-dien-1-ylidene)penta-1,3-dienyl]-N-[2-[2-[2-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline
• PubChem CID: 143546600
• Molecular Formula: C40H41N4S2+
• Molecular Weight: 641.93 g/mol
• Exact Mass: 641.28
• IUPAC Name: 2-[(1E,3E,5Z)-5-(6-methyliminocyclohexa-2,4-dien-1-ylidene)penta-1,3-dienyl]-N-[2-[2-[2-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline
• SMILES: C/N=C1\C=CC=C\C1=C\C=C\C=C\c1ccccc1NCCSSCCNc1ccccc1/C=C/c1ccc2ccccc2[n+]1C
• InChI: InChI=1S/C40H40N4S2/c1-41-37-20-10-6-16-32(37)14-4-3-5-15-33-17-7-11-21-38(33)42-28-30-45-46-31-29-43-39-22-12-8-18-34(39)24-26-36-27-25-35-19-9-13-23-40(35)44(36)2/h3-27H,28-31H2,1-2H3,(H,41,42)/p+1
• InChIKey: YJPVECFWFJHBMV-UHFFFAOYSA-O
• XLogP: 9.43
• TPSA: 40.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.93
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E,5Z)-5-(6-methyliminocyclohexa-2,4-dien-1-ylidene)penta-1,3-dienyl]-N-[2-[2-[2-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline?

The IUPAC name of 2-[(1E,3E,5Z)-5-(6-methyliminocyclohexa-2,4-dien-1-ylidene)penta-1,3-dienyl]-N-[2-[2-[2-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline (CID 143546600) is 2-[(1E,3E,5Z)-5-(6-methyliminocyclohexa-2,4-dien-1-ylidene)penta-1,3-dienyl]-N-[2-[2-[2-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline.

What is the SMILES notation for 2-[(1E,3E,5Z)-5-(6-methyliminocyclohexa-2,4-dien-1-ylidene)penta-1,3-dienyl]-N-[2-[2-[2-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline?

The canonical SMILES for 2-[(1E,3E,5Z)-5-(6-methyliminocyclohexa-2,4-dien-1-ylidene)penta-1,3-dienyl]-N-[2-[2-[2-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline is C/N=C1\C=CC=C\C1=C\C=C\C=C\c1ccccc1NCCSSCCNc1ccccc1/C=C/c1ccc2ccccc2[n+]1C.

What is the InChIKey of 2-[(1E,3E,5Z)-5-(6-methyliminocyclohexa-2,4-dien-1-ylidene)penta-1,3-dienyl]-N-[2-[2-[2-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline?

The InChIKey is YJPVECFWFJHBMV-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H40N4S2/c1-41-37-20-10-6-16-32(37)14-4-3-5-15-33-17-7-11-21-38(33)42-28-30-45-46-31-29-43-39-22-12-8-18-34(39)24-26-36-27-25-35-19-9-13-23-40(35)44(36)2/h3-27H,28-31H2,1-2H3,(H,41,42)/p+1.

What are the key properties of 2-[(1E,3E,5Z)-5-(6-methyliminocyclohexa-2,4-dien-1-ylidene)penta-1,3-dienyl]-N-[2-[2-[2-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline?

2-[(1E,3E,5Z)-5-(6-methyliminocyclohexa-2,4-dien-1-ylidene)penta-1,3-dienyl]-N-[2-[2-[2-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline has a molecular weight of 641.93 g/mol, XLogP of 9.43, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1E,3E,5Z)-5-(6-methyliminocyclohexa-2,4-dien-1-ylidene)penta-1,3-dienyl]-N-[2-[2-[2-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline is sourced from PubChem (CID 143546600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).