[(3E)-4-[4-[benzyl-[2-(disulfanyl)ethyl]amino]phenyl]buta-1,3-dien-2-yl]-ethyl-prop-2-enylideneazanium

C24H29N2S2+ — CID 143546689

About [(3E)-4-[4-[benzyl-[2-(disulfanyl)ethyl]amino]phenyl]buta-1,3-dien-2-yl]-ethyl-prop-2-enylideneazanium

[(3E)-4-[4-[benzyl-[2-(disulfanyl)ethyl]amino]phenyl]buta-1,3-dien-2-yl]-ethyl-prop-2-enylideneazanium (PubChem CID 143546689) has the molecular formula C24H29N2S2+ and a molecular weight of 409.64 g/mol. Its IUPAC name is [(3E)-4-[4-[benzyl-[2-(disulfanyl)ethyl]amino]phenyl]buta-1,3-dien-2-yl]-ethyl-prop-2-enylideneazanium.

Molecular Properties

• Compound Name: [(3E)-4-[4-[benzyl-[2-(disulfanyl)ethyl]amino]phenyl]buta-1,3-dien-2-yl]-ethyl-prop-2-enylideneazanium
• PubChem CID: 143546689
• Molecular Formula: C24H29N2S2+
• Molecular Weight: 409.64 g/mol
• Exact Mass: 409.18
• IUPAC Name: [(3E)-4-[4-[benzyl-[2-(disulfanyl)ethyl]amino]phenyl]buta-1,3-dien-2-yl]-ethyl-prop-2-enylideneazanium
• SMILES: C=C/C=[N+](\CC)C(=C)/C=C/c1ccc(N(CCSS)Cc2ccccc2)cc1
• InChI: InChI=1S/C24H28N2S2/c1-4-17-25(5-2)21(3)11-12-22-13-15-24(16-14-22)26(18-19-28-27)20-23-9-7-6-8-10-23/h4,6-17H,1,3,5,18-20H2,2H3/p+1/b12-11+,25-17+
• InChIKey: VXBGUJBOKXZKFY-KVPVKULMSA-O
• XLogP: 6.09
• TPSA: 6.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.64
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3E)-4-[4-[benzyl-[2-(disulfanyl)ethyl]amino]phenyl]buta-1,3-dien-2-yl]-ethyl-prop-2-enylideneazanium?

The IUPAC name of [(3E)-4-[4-[benzyl-[2-(disulfanyl)ethyl]amino]phenyl]buta-1,3-dien-2-yl]-ethyl-prop-2-enylideneazanium (CID 143546689) is [(3E)-4-[4-[benzyl-[2-(disulfanyl)ethyl]amino]phenyl]buta-1,3-dien-2-yl]-ethyl-prop-2-enylideneazanium.

What is the SMILES notation for [(3E)-4-[4-[benzyl-[2-(disulfanyl)ethyl]amino]phenyl]buta-1,3-dien-2-yl]-ethyl-prop-2-enylideneazanium?

The canonical SMILES for [(3E)-4-[4-[benzyl-[2-(disulfanyl)ethyl]amino]phenyl]buta-1,3-dien-2-yl]-ethyl-prop-2-enylideneazanium is C=C/C=[N+](\CC)C(=C)/C=C/c1ccc(N(CCSS)Cc2ccccc2)cc1.

What is the InChIKey of [(3E)-4-[4-[benzyl-[2-(disulfanyl)ethyl]amino]phenyl]buta-1,3-dien-2-yl]-ethyl-prop-2-enylideneazanium?

The InChIKey is VXBGUJBOKXZKFY-KVPVKULMSA-O. The full InChI is InChI=1S/C24H28N2S2/c1-4-17-25(5-2)21(3)11-12-22-13-15-24(16-14-22)26(18-19-28-27)20-23-9-7-6-8-10-23/h4,6-17H,1,3,5,18-20H2,2H3/p+1/b12-11+,25-17+.

What are the key properties of [(3E)-4-[4-[benzyl-[2-(disulfanyl)ethyl]amino]phenyl]buta-1,3-dien-2-yl]-ethyl-prop-2-enylideneazanium?

[(3E)-4-[4-[benzyl-[2-(disulfanyl)ethyl]amino]phenyl]buta-1,3-dien-2-yl]-ethyl-prop-2-enylideneazanium has a molecular weight of 409.64 g/mol, XLogP of 6.09, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3E)-4-[4-[benzyl-[2-(disulfanyl)ethyl]amino]phenyl]buta-1,3-dien-2-yl]-ethyl-prop-2-enylideneazanium is sourced from PubChem (CID 143546689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).