N-(3-aminopropyl)-6-[(2E)-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]hexanamide

C48H57N4O+ — CID 142371529

About N-(3-aminopropyl)-6-[(2E)-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]hexanamide

N-(3-aminopropyl)-6-[(2E)-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]hexanamide (PubChem CID 142371529) has the molecular formula C48H57N4O+ and a molecular weight of 706.01 g/mol. Its IUPAC name is N-(3-aminopropyl)-6-[(2E)-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]hexanamide.

Molecular Properties

• Compound Name: N-(3-aminopropyl)-6-[(2E)-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]hexanamide
• PubChem CID: 142371529
• Molecular Formula: C48H57N4O+
• Molecular Weight: 706.01 g/mol
• Exact Mass: 705.45
• IUPAC Name: N-(3-aminopropyl)-6-[(2E)-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]hexanamide
• SMILES: C[N+]1=C(/C=C/C2=C/C(=C/C=C3/N(CCCCCC(=O)NCCCN)c4ccc5ccccc5c4C3(C)C)CCC2)C(C)(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C48H56N4O/c1-47(2)42(51(5)40-26-24-36-17-8-10-19-38(36)45(40)47)28-22-34-15-13-16-35(33-34)23-29-43-48(3,4)46-39-20-11-9-18-37(39)25-27-41(46)52(43)32-12-6-7-21-44(53)50-31-14-30-49/h8-11,17-20,22-29,33H,6-7,12-16,21,30-32,49H2,1-5H3/p+1
• InChIKey: UFXNSYVRQHCOLN-UHFFFAOYSA-O
• XLogP: 10.30
• TPSA: 61.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.01
LogP ≤ 5	10.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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 N-(3-aminopropyl)-6-[(2E)-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]hexanamide?

The IUPAC name of N-(3-aminopropyl)-6-[(2E)-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]hexanamide (CID 142371529) is N-(3-aminopropyl)-6-[(2E)-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]hexanamide.

What is the SMILES notation for N-(3-aminopropyl)-6-[(2E)-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]hexanamide?

The canonical SMILES for N-(3-aminopropyl)-6-[(2E)-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]hexanamide is C[N+]1=C(/C=C/C2=C/C(=C/C=C3/N(CCCCCC(=O)NCCCN)c4ccc5ccccc5c4C3(C)C)CCC2)C(C)(C)c2c1ccc1ccccc21.

What is the InChIKey of N-(3-aminopropyl)-6-[(2E)-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]hexanamide?

The InChIKey is UFXNSYVRQHCOLN-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H56N4O/c1-47(2)42(51(5)40-26-24-36-17-8-10-19-38(36)45(40)47)28-22-34-15-13-16-35(33-34)23-29-43-48(3,4)46-39-20-11-9-18-37(39)25-27-41(46)52(43)32-12-6-7-21-44(53)50-31-14-30-49/h8-11,17-20,22-29,33H,6-7,12-16,21,30-32,49H2,1-5H3/p+1.

What are the key properties of N-(3-aminopropyl)-6-[(2E)-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]hexanamide?

N-(3-aminopropyl)-6-[(2E)-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]hexanamide has a molecular weight of 706.01 g/mol, XLogP of 10.30, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-aminopropyl)-6-[(2E)-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]hexanamide is sourced from PubChem (CID 142371529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).