N,N-diethylethanamine;6-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanoate

C48H59N3O2 — CID 170901581

About N,N-diethylethanamine;6-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanoate

N,N-diethylethanamine;6-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanoate (PubChem CID 170901581) has the molecular formula C48H59N3O2 and a molecular weight of 710.02 g/mol. Its IUPAC name is N,N-diethylethanamine;6-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanoate.

Molecular Properties

• Compound Name: N,N-diethylethanamine;6-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanoate
• PubChem CID: 170901581
• Molecular Formula: C48H59N3O2
• Molecular Weight: 710.02 g/mol
• Exact Mass: 709.46
• IUPAC Name: N,N-diethylethanamine;6-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanoate
• SMILES: CCN(CC)CC.C[N+]1=C(/C=C/C=C/C=C/C=C2/N(CCCCCC(=O)[O-])c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C42H44N2O2.C6H15N/c1-41(2)36(43(5)34-27-25-30-18-13-15-20-32(30)39(34)41)22-10-7-6-8-11-23-37-42(3,4)40-33-21-16-14-19-31(33)26-28-35(40)44(37)29-17-9-12-24-38(45)46;1-4-7(5-2)6-3/h6-8,10-11,13-16,18-23,25-28H,9,12,17,24,29H2,1-5H3;4-6H2,1-3H3
• InChIKey: VBZUAGPLXFGKNM-UHFFFAOYSA-N
• XLogP: 10.01
• TPSA: 49.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.02
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 N,N-diethylethanamine;6-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanoate?

The IUPAC name of N,N-diethylethanamine;6-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanoate (CID 170901581) is N,N-diethylethanamine;6-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanoate.

What is the SMILES notation for N,N-diethylethanamine;6-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanoate?

The canonical SMILES for N,N-diethylethanamine;6-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanoate is CCN(CC)CC.C[N+]1=C(/C=C/C=C/C=C/C=C2/N(CCCCCC(=O)[O-])c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.

What is the InChIKey of N,N-diethylethanamine;6-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanoate?

The InChIKey is VBZUAGPLXFGKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44N2O2.C6H15N/c1-41(2)36(43(5)34-27-25-30-18-13-15-20-32(30)39(34)41)22-10-7-6-8-11-23-37-42(3,4)40-33-21-16-14-19-31(33)26-28-35(40)44(37)29-17-9-12-24-38(45)46;1-4-7(5-2)6-3/h6-8,10-11,13-16,18-23,25-28H,9,12,17,24,29H2,1-5H3;4-6H2,1-3H3.

What are the key properties of N,N-diethylethanamine;6-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanoate?

N,N-diethylethanamine;6-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanoate has a molecular weight of 710.02 g/mol, XLogP of 10.01, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethylethanamine;6-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanoate is sourced from PubChem (CID 170901581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).