6-[1,1-dimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]hexanoate

C38H40N2O2 — CID 74408730

About 6-[1,1-dimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]hexanoate

6-[1,1-dimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]hexanoate (PubChem CID 74408730) has the molecular formula C38H40N2O2 and a molecular weight of 556.75 g/mol. Its IUPAC name is 6-[1,1-dimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]hexanoate.

Molecular Properties

• Compound Name: 6-[1,1-dimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]hexanoate
• PubChem CID: 74408730
• Molecular Formula: C38H40N2O2
• Molecular Weight: 556.75 g/mol
• Exact Mass: 556.31
• IUPAC Name: 6-[1,1-dimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]hexanoate
• SMILES: C[N+]1=C(C=CC=C2N(CCCCCC(=O)[O-])c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C38H40N2O2/c1-37(2)32(39(5)30-23-21-26-14-8-10-16-28(26)35(30)37)18-13-19-33-38(3,4)36-29-17-11-9-15-27(29)22-24-31(36)40(33)25-12-6-7-20-34(41)42/h8-11,13-19,21-24H,6-7,12,20,25H2,1-5H3
• InChIKey: WTXYAOUPLAWTAS-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 46.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.75
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 6-[1,1-dimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]hexanoate?

The IUPAC name of 6-[1,1-dimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]hexanoate (CID 74408730) is 6-[1,1-dimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]hexanoate.

What is the SMILES notation for 6-[1,1-dimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]hexanoate?

The canonical SMILES for 6-[1,1-dimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]hexanoate is C[N+]1=C(C=CC=C2N(CCCCCC(=O)[O-])c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.

What is the InChIKey of 6-[1,1-dimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]hexanoate?

The InChIKey is WTXYAOUPLAWTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N2O2/c1-37(2)32(39(5)30-23-21-26-14-8-10-16-28(26)35(30)37)18-13-19-33-38(3,4)36-29-17-11-9-15-27(29)22-24-31(36)40(33)25-12-6-7-20-34(41)42/h8-11,13-19,21-24H,6-7,12,20,25H2,1-5H3.

What are the key properties of 6-[1,1-dimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]hexanoate?

6-[1,1-dimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]hexanoate has a molecular weight of 556.75 g/mol, XLogP of 7.55, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1,1-dimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]hexanoate is sourced from PubChem (CID 74408730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).