2-[(E,3Z)-3-(7-methoxy-1,1,3-trimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3,7-tetramethylbenzo[e]indol-3-ium

C35H37N2O+ — CID 59032539

About 2-[(E,3Z)-3-(7-methoxy-1,1,3-trimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3,7-tetramethylbenzo[e]indol-3-ium

2-[(E,3Z)-3-(7-methoxy-1,1,3-trimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3,7-tetramethylbenzo[e]indol-3-ium (PubChem CID 59032539) has the molecular formula C35H37N2O+ and a molecular weight of 501.69 g/mol. Its IUPAC name is 2-[(E,3Z)-3-(7-methoxy-1,1,3-trimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3,7-tetramethylbenzo[e]indol-3-ium.

Molecular Properties

• Compound Name: 2-[(E,3Z)-3-(7-methoxy-1,1,3-trimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3,7-tetramethylbenzo[e]indol-3-ium
• PubChem CID: 59032539
• Molecular Formula: C35H37N2O+
• Molecular Weight: 501.69 g/mol
• Exact Mass: 501.29
• IUPAC Name: 2-[(E,3Z)-3-(7-methoxy-1,1,3-trimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3,7-tetramethylbenzo[e]indol-3-ium
• SMILES: COc1ccc2c3c(ccc2c1)N(C)/C(=C\C=C\C1=[N+](C)c2ccc4cc(C)ccc4c2C1(C)C)C3(C)C
• InChI: InChI=1S/C35H37N2O/c1-22-12-16-26-23(20-22)13-18-28-32(26)34(2,3)30(36(28)6)10-9-11-31-35(4,5)33-27-17-15-25(38-8)21-24(27)14-19-29(33)37(31)7/h9-21H,1-8H3/q+1
• InChIKey: MSIASOCBDITZRZ-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 15.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.69
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E,3Z)-3-(7-methoxy-1,1,3-trimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3,7-tetramethylbenzo[e]indol-3-ium?

The IUPAC name of 2-[(E,3Z)-3-(7-methoxy-1,1,3-trimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3,7-tetramethylbenzo[e]indol-3-ium (CID 59032539) is 2-[(E,3Z)-3-(7-methoxy-1,1,3-trimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3,7-tetramethylbenzo[e]indol-3-ium.

What is the SMILES notation for 2-[(E,3Z)-3-(7-methoxy-1,1,3-trimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3,7-tetramethylbenzo[e]indol-3-ium?

The canonical SMILES for 2-[(E,3Z)-3-(7-methoxy-1,1,3-trimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3,7-tetramethylbenzo[e]indol-3-ium is COc1ccc2c3c(ccc2c1)N(C)/C(=C\C=C\C1=[N+](C)c2ccc4cc(C)ccc4c2C1(C)C)C3(C)C.

What is the InChIKey of 2-[(E,3Z)-3-(7-methoxy-1,1,3-trimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3,7-tetramethylbenzo[e]indol-3-ium?

The InChIKey is MSIASOCBDITZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N2O/c1-22-12-16-26-23(20-22)13-18-28-32(26)34(2,3)30(36(28)6)10-9-11-31-35(4,5)33-27-17-15-25(38-8)21-24(27)14-19-29(33)37(31)7/h9-21H,1-8H3/q+1.

What are the key properties of 2-[(E,3Z)-3-(7-methoxy-1,1,3-trimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3,7-tetramethylbenzo[e]indol-3-ium?

2-[(E,3Z)-3-(7-methoxy-1,1,3-trimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3,7-tetramethylbenzo[e]indol-3-ium has a molecular weight of 501.69 g/mol, XLogP of 8.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E,3Z)-3-(7-methoxy-1,1,3-trimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3,7-tetramethylbenzo[e]indol-3-ium is sourced from PubChem (CID 59032539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).