3-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propan-1-amine

C39H45ClN3+ — CID 10394701

About 3-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propan-1-amine

3-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propan-1-amine (PubChem CID 10394701) has the molecular formula C39H45ClN3+ and a molecular weight of 591.26 g/mol. Its IUPAC name is 3-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propan-1-amine.

Molecular Properties

• Compound Name: 3-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propan-1-amine
• PubChem CID: 10394701
• Molecular Formula: C39H45ClN3+
• Molecular Weight: 591.26 g/mol
• Exact Mass: 590.33
• IUPAC Name: 3-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propan-1-amine
• SMILES: CCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCCN)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2ccccc21
• InChI: InChI=1S/C39H45ClN3/c1-6-42-32-18-10-9-17-31(32)38(2,3)34(42)23-20-28-14-11-15-29(37(28)40)21-24-35-39(4,5)36-30-16-8-7-13-27(30)19-22-33(36)43(35)26-12-25-41/h7-10,13,16-24H,6,11-12,14-15,25-26,41H2,1-5H3/q+1
• InChIKey: IPULOZGCCMJUBE-UHFFFAOYSA-N
• XLogP: 9.43
• TPSA: 32.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.26
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propan-1-amine?

The IUPAC name of 3-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propan-1-amine (CID 10394701) is 3-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propan-1-amine.

What is the SMILES notation for 3-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propan-1-amine?

The canonical SMILES for 3-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propan-1-amine is CCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCCN)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2ccccc21.

What is the InChIKey of 3-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propan-1-amine?

The InChIKey is IPULOZGCCMJUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45ClN3/c1-6-42-32-18-10-9-17-31(32)38(2,3)34(42)23-20-28-14-11-15-29(37(28)40)21-24-35-39(4,5)36-30-16-8-7-13-27(30)19-22-33(36)43(35)26-12-25-41/h7-10,13,16-24H,6,11-12,14-15,25-26,41H2,1-5H3/q+1.

What are the key properties of 3-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propan-1-amine?

3-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propan-1-amine has a molecular weight of 591.26 g/mol, XLogP of 9.43, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propan-1-amine is sourced from PubChem (CID 10394701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).