2-[2-(2-chloro-3-methylidenecyclohexen-1-yl)ethenyl]-1,1-dimethyl-3-[4-(trioxidanylsulfanyl)butyl]benzo[e]indol-3-ium

C27H31ClNO3S+ — CID 72631921

About 2-[2-(2-chloro-3-methylidenecyclohexen-1-yl)ethenyl]-1,1-dimethyl-3-[4-(trioxidanylsulfanyl)butyl]benzo[e]indol-3-ium

2-[2-(2-chloro-3-methylidenecyclohexen-1-yl)ethenyl]-1,1-dimethyl-3-[4-(trioxidanylsulfanyl)butyl]benzo[e]indol-3-ium (PubChem CID 72631921) has the molecular formula C27H31ClNO3S+ and a molecular weight of 485.07 g/mol. Its IUPAC name is 2-[2-(2-chloro-3-methylidenecyclohexen-1-yl)ethenyl]-1,1-dimethyl-3-[4-(trioxidanylsulfanyl)butyl]benzo[e]indol-3-ium.

Molecular Properties

• Compound Name: 2-[2-(2-chloro-3-methylidenecyclohexen-1-yl)ethenyl]-1,1-dimethyl-3-[4-(trioxidanylsulfanyl)butyl]benzo[e]indol-3-ium
• PubChem CID: 72631921
• Molecular Formula: C27H31ClNO3S+
• Molecular Weight: 485.07 g/mol
• Exact Mass: 484.17
• IUPAC Name: 2-[2-(2-chloro-3-methylidenecyclohexen-1-yl)ethenyl]-1,1-dimethyl-3-[4-(trioxidanylsulfanyl)butyl]benzo[e]indol-3-ium
• SMILES: C=C1CCCC(C=CC2=[N+](CCCCSOOO)c3ccc4ccccc4c3C2(C)C)=C1Cl
• InChI: InChI=1S/C27H30ClNO3S/c1-19-9-8-11-21(26(19)28)14-16-24-27(2,3)25-22-12-5-4-10-20(22)13-15-23(25)29(24)17-6-7-18-33-32-31-30/h4-5,10,12-16H,1,6-9,11,17-18H2,2-3H3/p+1
• InChIKey: XBHGMZWBRMSQKA-UHFFFAOYSA-O
• XLogP: 7.85
• TPSA: 41.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.07
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloro-3-methylidenecyclohexen-1-yl)ethenyl]-1,1-dimethyl-3-[4-(trioxidanylsulfanyl)butyl]benzo[e]indol-3-ium?

The IUPAC name of 2-[2-(2-chloro-3-methylidenecyclohexen-1-yl)ethenyl]-1,1-dimethyl-3-[4-(trioxidanylsulfanyl)butyl]benzo[e]indol-3-ium (CID 72631921) is 2-[2-(2-chloro-3-methylidenecyclohexen-1-yl)ethenyl]-1,1-dimethyl-3-[4-(trioxidanylsulfanyl)butyl]benzo[e]indol-3-ium.

What is the SMILES notation for 2-[2-(2-chloro-3-methylidenecyclohexen-1-yl)ethenyl]-1,1-dimethyl-3-[4-(trioxidanylsulfanyl)butyl]benzo[e]indol-3-ium?

The canonical SMILES for 2-[2-(2-chloro-3-methylidenecyclohexen-1-yl)ethenyl]-1,1-dimethyl-3-[4-(trioxidanylsulfanyl)butyl]benzo[e]indol-3-ium is C=C1CCCC(C=CC2=[N+](CCCCSOOO)c3ccc4ccccc4c3C2(C)C)=C1Cl.

What is the InChIKey of 2-[2-(2-chloro-3-methylidenecyclohexen-1-yl)ethenyl]-1,1-dimethyl-3-[4-(trioxidanylsulfanyl)butyl]benzo[e]indol-3-ium?

The InChIKey is XBHGMZWBRMSQKA-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H30ClNO3S/c1-19-9-8-11-21(26(19)28)14-16-24-27(2,3)25-22-12-5-4-10-20(22)13-15-23(25)29(24)17-6-7-18-33-32-31-30/h4-5,10,12-16H,1,6-9,11,17-18H2,2-3H3/p+1.

What are the key properties of 2-[2-(2-chloro-3-methylidenecyclohexen-1-yl)ethenyl]-1,1-dimethyl-3-[4-(trioxidanylsulfanyl)butyl]benzo[e]indol-3-ium?

2-[2-(2-chloro-3-methylidenecyclohexen-1-yl)ethenyl]-1,1-dimethyl-3-[4-(trioxidanylsulfanyl)butyl]benzo[e]indol-3-ium has a molecular weight of 485.07 g/mol, XLogP of 7.85, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-chloro-3-methylidenecyclohexen-1-yl)ethenyl]-1,1-dimethyl-3-[4-(trioxidanylsulfanyl)butyl]benzo[e]indol-3-ium is sourced from PubChem (CID 72631921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).