7-[(2E)-1,1-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]heptan-2-one

C39H43N2O+ — CID 156714527

About 7-[(2E)-1,1-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]heptan-2-one

7-[(2E)-1,1-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]heptan-2-one (PubChem CID 156714527) has the molecular formula C39H43N2O+ and a molecular weight of 555.79 g/mol. Its IUPAC name is 7-[(2E)-1,1-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]heptan-2-one.

Molecular Properties

• Compound Name: 7-[(2E)-1,1-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]heptan-2-one
• PubChem CID: 156714527
• Molecular Formula: C39H43N2O+
• Molecular Weight: 555.79 g/mol
• Exact Mass: 555.34
• IUPAC Name: 7-[(2E)-1,1-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]heptan-2-one
• SMILES: CC(=O)CCCCCN1/C(=C/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C39H43N2O/c1-27(42)15-8-7-13-26-41-33-25-23-29-17-10-12-19-31(29)37(33)39(4,5)35(41)21-14-20-34-38(2,3)36-30-18-11-9-16-28(30)22-24-32(36)40(34)6/h9-12,14,16-25H,7-8,13,15,26H2,1-6H3/q+1
• InChIKey: ZZZSXNHFFADSPA-UHFFFAOYSA-N
• XLogP: 9.39
• TPSA: 23.32 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.79
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(2E)-1,1-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]heptan-2-one?

The IUPAC name of 7-[(2E)-1,1-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]heptan-2-one (CID 156714527) is 7-[(2E)-1,1-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]heptan-2-one.

What is the SMILES notation for 7-[(2E)-1,1-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]heptan-2-one?

The canonical SMILES for 7-[(2E)-1,1-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]heptan-2-one is CC(=O)CCCCCN1/C(=C/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.

What is the InChIKey of 7-[(2E)-1,1-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]heptan-2-one?

The InChIKey is ZZZSXNHFFADSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N2O/c1-27(42)15-8-7-13-26-41-33-25-23-29-17-10-12-19-31(29)37(33)39(4,5)35(41)21-14-20-34-38(2,3)36-30-18-11-9-16-28(30)22-24-32(36)40(34)6/h9-12,14,16-25H,7-8,13,15,26H2,1-6H3/q+1.

What are the key properties of 7-[(2E)-1,1-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]heptan-2-one?

7-[(2E)-1,1-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]heptan-2-one has a molecular weight of 555.79 g/mol, XLogP of 9.39, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2E)-1,1-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]heptan-2-one is sourced from PubChem (CID 156714527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).