2-[3-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]

C38H39N2+ — CID 72531130

About 2-[3-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]

2-[3-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane] (PubChem CID 72531130) has the molecular formula C38H39N2+ and a molecular weight of 523.74 g/mol. Its IUPAC name is 2-[3-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane].

Molecular Properties

• Compound Name: 2-[3-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]
• PubChem CID: 72531130
• Molecular Formula: C38H39N2+
• Molecular Weight: 523.74 g/mol
• Exact Mass: 523.31
• IUPAC Name: 2-[3-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]
• SMILES: C=CCC1(C)C(=CC=CC2=[N+](C)c3ccc4ccccc4c3C23CCCCC3)N(C)c2ccc3ccccc3c21
• InChI: InChI=1S/C38H39N2/c1-5-24-37(2)33(39(3)31-22-20-27-14-7-9-16-29(27)35(31)37)18-13-19-34-38(25-11-6-12-26-38)36-30-17-10-8-15-28(30)21-23-32(36)40(34)4/h5,7-10,13-23H,1,6,11-12,24-26H2,2-4H3/q+1
• InChIKey: IJXGQVKFUFGGPP-UHFFFAOYSA-N
• XLogP: 9.35
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.74
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]?

The IUPAC name of 2-[3-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane] (CID 72531130) is 2-[3-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane].

What is the SMILES notation for 2-[3-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]?

The canonical SMILES for 2-[3-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane] is C=CCC1(C)C(=CC=CC2=[N+](C)c3ccc4ccccc4c3C23CCCCC3)N(C)c2ccc3ccccc3c21.

What is the InChIKey of 2-[3-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]?

The InChIKey is IJXGQVKFUFGGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N2/c1-5-24-37(2)33(39(3)31-22-20-27-14-7-9-16-29(27)35(31)37)18-13-19-34-38(25-11-6-12-26-38)36-30-17-10-8-15-28(30)21-23-32(36)40(34)4/h5,7-10,13-23H,1,6,11-12,24-26H2,2-4H3/q+1.

What are the key properties of 2-[3-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]?

2-[3-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane] has a molecular weight of 523.74 g/mol, XLogP of 9.35, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane] is sourced from PubChem (CID 72531130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).