(2E)-1,1-dimethyl-3-(6-methylhept-6-enyl)-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole;ethane

C44H53N2+ — CID 154658336

About (2E)-1,1-dimethyl-3-(6-methylhept-6-enyl)-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole;ethane

(2E)-1,1-dimethyl-3-(6-methylhept-6-enyl)-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole;ethane (PubChem CID 154658336) has the molecular formula C44H53N2+ and a molecular weight of 609.92 g/mol. Its IUPAC name is (2E)-1,1-dimethyl-3-(6-methylhept-6-enyl)-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole;ethane.

Molecular Properties

• Compound Name: (2E)-1,1-dimethyl-3-(6-methylhept-6-enyl)-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole;ethane
• PubChem CID: 154658336
• Molecular Formula: C44H53N2+
• Molecular Weight: 609.92 g/mol
• Exact Mass: 609.42
• IUPAC Name: (2E)-1,1-dimethyl-3-(6-methylhept-6-enyl)-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole;ethane
• SMILES: C=C(C)CCCCCN1/C(=C/C=C/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.CC
• InChI: InChI=1S/C42H47N2.C2H6/c1-30(2)18-10-9-17-29-44-36-28-26-32-20-14-16-22-34(32)40(36)42(5,6)38(44)24-12-8-11-23-37-41(3,4)39-33-21-15-13-19-31(33)25-27-35(39)43(37)7;1-2/h8,11-16,19-28H,1,9-10,17-18,29H2,2-7H3;1-2H3/q+1
• InChIKey: SLPHYWGWNGITGB-UHFFFAOYSA-N
• XLogP: 11.96
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.92
LogP ≤ 5	11.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (2E)-1,1-dimethyl-3-(6-methylhept-6-enyl)-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole;ethane?

The IUPAC name of (2E)-1,1-dimethyl-3-(6-methylhept-6-enyl)-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole;ethane (CID 154658336) is (2E)-1,1-dimethyl-3-(6-methylhept-6-enyl)-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole;ethane.

What is the SMILES notation for (2E)-1,1-dimethyl-3-(6-methylhept-6-enyl)-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole;ethane?

The canonical SMILES for (2E)-1,1-dimethyl-3-(6-methylhept-6-enyl)-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole;ethane is C=C(C)CCCCCN1/C(=C/C=C/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.CC.

What is the InChIKey of (2E)-1,1-dimethyl-3-(6-methylhept-6-enyl)-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole;ethane?

The InChIKey is SLPHYWGWNGITGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47N2.C2H6/c1-30(2)18-10-9-17-29-44-36-28-26-32-20-14-16-22-34(32)40(36)42(5,6)38(44)24-12-8-11-23-37-41(3,4)39-33-21-15-13-19-31(33)25-27-35(39)43(37)7;1-2/h8,11-16,19-28H,1,9-10,17-18,29H2,2-7H3;1-2H3/q+1;.

What are the key properties of (2E)-1,1-dimethyl-3-(6-methylhept-6-enyl)-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole;ethane?

(2E)-1,1-dimethyl-3-(6-methylhept-6-enyl)-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole;ethane has a molecular weight of 609.92 g/mol, XLogP of 11.96, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1,1-dimethyl-3-(6-methylhept-6-enyl)-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole;ethane is sourced from PubChem (CID 154658336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).