(5E)-2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-ol

C39H39N2O+ — CID 123192361

About (5E)-2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-ol

(5E)-2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-ol (PubChem CID 123192361) has the molecular formula C39H39N2O+ and a molecular weight of 551.75 g/mol. Its IUPAC name is (5E)-2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-ol.

Molecular Properties

• Compound Name: (5E)-2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-ol
• PubChem CID: 123192361
• Molecular Formula: C39H39N2O+
• Molecular Weight: 551.75 g/mol
• Exact Mass: 551.31
• IUPAC Name: (5E)-2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-ol
• SMILES: CN1/C(=C/C=C2\CCC(C=CC3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2O)C(C)(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C39H38N2O/c1-38(2)33(40(5)31-21-17-25-11-7-9-13-29(25)35(31)38)23-19-27-15-16-28(37(27)42)20-24-34-39(3,4)36-30-14-10-8-12-26(30)18-22-32(36)41(34)6/h7-14,17-24H,15-16H2,1-6H3/p+1/b27-19+,33-23+
• InChIKey: PJAPUXCHHHHVIQ-DJIKHHIUSA-O
• XLogP: 9.40
• TPSA: 26.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.75
LogP ≤ 5	9.40
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 (5E)-2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-ol?

The IUPAC name of (5E)-2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-ol (CID 123192361) is (5E)-2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-ol.

What is the SMILES notation for (5E)-2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-ol?

The canonical SMILES for (5E)-2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-ol is CN1/C(=C/C=C2\CCC(C=CC3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2O)C(C)(C)c2c1ccc1ccccc21.

What is the InChIKey of (5E)-2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-ol?

The InChIKey is PJAPUXCHHHHVIQ-DJIKHHIUSA-O. The full InChI is InChI=1S/C39H38N2O/c1-38(2)33(40(5)31-21-17-25-11-7-9-13-29(25)35(31)38)23-19-27-15-16-28(37(27)42)20-24-34-39(3,4)36-30-14-10-8-12-26(30)18-22-32(36)41(34)6/h7-14,17-24H,15-16H2,1-6H3/p+1/b27-19+,33-23+.

What are the key properties of (5E)-2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-ol?

(5E)-2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-ol has a molecular weight of 551.75 g/mol, XLogP of 9.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-ol is sourced from PubChem (CID 123192361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).