3-methyl-2-[5-[3-methyl-1,1-bis(prop-2-enyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1-[(2-methylphenyl)methyl]-1-prop-2-enylbenzo[e]indol-3-ium

C48H47N2+ — CID 76593847

About 3-methyl-2-[5-[3-methyl-1,1-bis(prop-2-enyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1-[(2-methylphenyl)methyl]-1-prop-2-enylbenzo[e]indol-3-ium

3-methyl-2-[5-[3-methyl-1,1-bis(prop-2-enyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1-[(2-methylphenyl)methyl]-1-prop-2-enylbenzo[e]indol-3-ium (PubChem CID 76593847) has the molecular formula C48H47N2+ and a molecular weight of 651.92 g/mol. Its IUPAC name is 3-methyl-2-[5-[3-methyl-1,1-bis(prop-2-enyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1-[(2-methylphenyl)methyl]-1-prop-2-enylbenzo[e]indol-3-ium.

Molecular Properties

• Compound Name: 3-methyl-2-[5-[3-methyl-1,1-bis(prop-2-enyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1-[(2-methylphenyl)methyl]-1-prop-2-enylbenzo[e]indol-3-ium
• PubChem CID: 76593847
• Molecular Formula: C48H47N2+
• Molecular Weight: 651.92 g/mol
• Exact Mass: 651.37
• IUPAC Name: 3-methyl-2-[5-[3-methyl-1,1-bis(prop-2-enyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1-[(2-methylphenyl)methyl]-1-prop-2-enylbenzo[e]indol-3-ium
• SMILES: C=CCC1(CC=C)C(=CC=CC=CC2=[N+](C)c3ccc4ccccc4c3C2(CC=C)Cc2ccccc2C)N(C)c2ccc3ccccc3c21
• InChI: InChI=1S/C48H47N2/c1-7-31-47(32-8-2)43(49(5)41-29-27-36-20-15-17-23-39(36)45(41)47)25-11-10-12-26-44-48(33-9-3,34-38-22-14-13-19-35(38)4)46-40-24-18-16-21-37(40)28-30-42(46)50(44)6/h7-30H,1-3,31-34H2,4-6H3/q+1
• InChIKey: HMQDDUKOMUHYCE-UHFFFAOYSA-N
• XLogP: 11.62
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.92
LogP ≤ 5	11.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[5-[3-methyl-1,1-bis(prop-2-enyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1-[(2-methylphenyl)methyl]-1-prop-2-enylbenzo[e]indol-3-ium?

The IUPAC name of 3-methyl-2-[5-[3-methyl-1,1-bis(prop-2-enyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1-[(2-methylphenyl)methyl]-1-prop-2-enylbenzo[e]indol-3-ium (CID 76593847) is 3-methyl-2-[5-[3-methyl-1,1-bis(prop-2-enyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1-[(2-methylphenyl)methyl]-1-prop-2-enylbenzo[e]indol-3-ium.

What is the SMILES notation for 3-methyl-2-[5-[3-methyl-1,1-bis(prop-2-enyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1-[(2-methylphenyl)methyl]-1-prop-2-enylbenzo[e]indol-3-ium?

The canonical SMILES for 3-methyl-2-[5-[3-methyl-1,1-bis(prop-2-enyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1-[(2-methylphenyl)methyl]-1-prop-2-enylbenzo[e]indol-3-ium is C=CCC1(CC=C)C(=CC=CC=CC2=[N+](C)c3ccc4ccccc4c3C2(CC=C)Cc2ccccc2C)N(C)c2ccc3ccccc3c21.

What is the InChIKey of 3-methyl-2-[5-[3-methyl-1,1-bis(prop-2-enyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1-[(2-methylphenyl)methyl]-1-prop-2-enylbenzo[e]indol-3-ium?

The InChIKey is HMQDDUKOMUHYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H47N2/c1-7-31-47(32-8-2)43(49(5)41-29-27-36-20-15-17-23-39(36)45(41)47)25-11-10-12-26-44-48(33-9-3,34-38-22-14-13-19-35(38)4)46-40-24-18-16-21-37(40)28-30-42(46)50(44)6/h7-30H,1-3,31-34H2,4-6H3/q+1.

What are the key properties of 3-methyl-2-[5-[3-methyl-1,1-bis(prop-2-enyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1-[(2-methylphenyl)methyl]-1-prop-2-enylbenzo[e]indol-3-ium?

3-methyl-2-[5-[3-methyl-1,1-bis(prop-2-enyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1-[(2-methylphenyl)methyl]-1-prop-2-enylbenzo[e]indol-3-ium has a molecular weight of 651.92 g/mol, XLogP of 11.62, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-2-[5-[3-methyl-1,1-bis(prop-2-enyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1-[(2-methylphenyl)methyl]-1-prop-2-enylbenzo[e]indol-3-ium is sourced from PubChem (CID 76593847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).