N-(2-aminoethyl)-6-[5-anilino-3,3-dimethyl-2-[(E)-2-(4-phenoxyphenyl)ethenyl]indol-1-ium-1-yl]hexanamide

C38H43N4O2+ — CID 23787717

About N-(2-aminoethyl)-6-[5-anilino-3,3-dimethyl-2-[(E)-2-(4-phenoxyphenyl)ethenyl]indol-1-ium-1-yl]hexanamide

N-(2-aminoethyl)-6-[5-anilino-3,3-dimethyl-2-[(E)-2-(4-phenoxyphenyl)ethenyl]indol-1-ium-1-yl]hexanamide (PubChem CID 23787717) has the molecular formula C38H43N4O2+ and a molecular weight of 587.79 g/mol. Its IUPAC name is N-(2-aminoethyl)-6-[5-anilino-3,3-dimethyl-2-[(E)-2-(4-phenoxyphenyl)ethenyl]indol-1-ium-1-yl]hexanamide.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-6-[5-anilino-3,3-dimethyl-2-[(E)-2-(4-phenoxyphenyl)ethenyl]indol-1-ium-1-yl]hexanamide
• PubChem CID: 23787717
• Molecular Formula: C38H43N4O2+
• Molecular Weight: 587.79 g/mol
• Exact Mass: 587.34
• IUPAC Name: N-(2-aminoethyl)-6-[5-anilino-3,3-dimethyl-2-[(E)-2-(4-phenoxyphenyl)ethenyl]indol-1-ium-1-yl]hexanamide
• SMILES: CC1(C)C(/C=C/c2ccc(Oc3ccccc3)cc2)=[N+](CCCCCC(=O)NCCN)c2ccc(Nc3ccccc3)cc21
• InChI: InChI=1S/C38H42N4O2/c1-38(2)34-28-31(41-30-12-6-3-7-13-30)20-23-35(34)42(27-11-5-10-16-37(43)40-26-25-39)36(38)24-19-29-17-21-33(22-18-29)44-32-14-8-4-9-15-32/h3-4,6-9,12-15,17-24,28,41H,5,10-11,16,25-27,39H2,1-2H3/p+1/b24-19+
• InChIKey: XHRWWCZLVOZIDH-LYBHJNIJSA-O
• XLogP: 7.95
• TPSA: 79.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.79
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-(2-aminoethyl)-6-[5-anilino-3,3-dimethyl-2-[(E)-2-(4-phenoxyphenyl)ethenyl]indol-1-ium-1-yl]hexanamide?

The IUPAC name of N-(2-aminoethyl)-6-[5-anilino-3,3-dimethyl-2-[(E)-2-(4-phenoxyphenyl)ethenyl]indol-1-ium-1-yl]hexanamide (CID 23787717) is N-(2-aminoethyl)-6-[5-anilino-3,3-dimethyl-2-[(E)-2-(4-phenoxyphenyl)ethenyl]indol-1-ium-1-yl]hexanamide.

What is the SMILES notation for N-(2-aminoethyl)-6-[5-anilino-3,3-dimethyl-2-[(E)-2-(4-phenoxyphenyl)ethenyl]indol-1-ium-1-yl]hexanamide?

The canonical SMILES for N-(2-aminoethyl)-6-[5-anilino-3,3-dimethyl-2-[(E)-2-(4-phenoxyphenyl)ethenyl]indol-1-ium-1-yl]hexanamide is CC1(C)C(/C=C/c2ccc(Oc3ccccc3)cc2)=[N+](CCCCCC(=O)NCCN)c2ccc(Nc3ccccc3)cc21.

What is the InChIKey of N-(2-aminoethyl)-6-[5-anilino-3,3-dimethyl-2-[(E)-2-(4-phenoxyphenyl)ethenyl]indol-1-ium-1-yl]hexanamide?

The InChIKey is XHRWWCZLVOZIDH-LYBHJNIJSA-O. The full InChI is InChI=1S/C38H42N4O2/c1-38(2)34-28-31(41-30-12-6-3-7-13-30)20-23-35(34)42(27-11-5-10-16-37(43)40-26-25-39)36(38)24-19-29-17-21-33(22-18-29)44-32-14-8-4-9-15-32/h3-4,6-9,12-15,17-24,28,41H,5,10-11,16,25-27,39H2,1-2H3/p+1/b24-19+.

What are the key properties of N-(2-aminoethyl)-6-[5-anilino-3,3-dimethyl-2-[(E)-2-(4-phenoxyphenyl)ethenyl]indol-1-ium-1-yl]hexanamide?

N-(2-aminoethyl)-6-[5-anilino-3,3-dimethyl-2-[(E)-2-(4-phenoxyphenyl)ethenyl]indol-1-ium-1-yl]hexanamide has a molecular weight of 587.79 g/mol, XLogP of 7.95, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-6-[5-anilino-3,3-dimethyl-2-[(E)-2-(4-phenoxyphenyl)ethenyl]indol-1-ium-1-yl]hexanamide is sourced from PubChem (CID 23787717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).