2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-N-[5-[6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]pentyl]-1,3-dihydroisoindole-5-carboxamide

C60H68N5O6+ — CID 175837730

About 2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-N-[5-[6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]pentyl]-1,3-dihydroisoindole-5-carboxamide

2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-N-[5-[6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]pentyl]-1,3-dihydroisoindole-5-carboxamide (PubChem CID 175837730) has the molecular formula C60H68N5O6+ and a molecular weight of 955.23 g/mol. Its IUPAC name is 2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-N-[5-[6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]pentyl]-1,3-dihydroisoindole-5-carboxamide.

Molecular Properties

• Compound Name: 2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-N-[5-[6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]pentyl]-1,3-dihydroisoindole-5-carboxamide
• PubChem CID: 175837730
• Molecular Formula: C60H68N5O6+
• Molecular Weight: 955.23 g/mol
• Exact Mass: 954.52
• IUPAC Name: 2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-N-[5-[6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]pentyl]-1,3-dihydroisoindole-5-carboxamide
• SMILES: C[N+]1=C(C=CC=CC=C2N(CCCCCC(=O)NCCCCCNC(=O)c3ccc4c(c3)CN(C(=O)c3c(O)cc(O)cc3OCc3ccccc3)C4)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
• InChI: InChI=1S/C60H67N5O6/c1-59(2)47-24-15-17-26-49(47)63(5)53(59)28-12-7-13-29-54-60(3,4)48-25-16-18-27-50(48)65(54)35-21-8-14-30-55(68)61-33-19-9-20-34-62-57(69)43-31-32-44-39-64(40-45(44)36-43)58(70)56-51(67)37-46(66)38-52(56)71-41-42-22-10-6-11-23-42/h6-7,10-13,15-18,22-29,31-32,36-38H,8-9,14,19-21,30,33-35,39-41H2,1-5H3,(H3-,61,62,66,67,68,69,70)/p+1
• InChIKey: LOBLGFLBZCKWGW-UHFFFAOYSA-O
• XLogP: 10.91
• TPSA: 134.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.23
LogP ≤ 5	10.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-N-[5-[6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]pentyl]-1,3-dihydroisoindole-5-carboxamide?

The IUPAC name of 2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-N-[5-[6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]pentyl]-1,3-dihydroisoindole-5-carboxamide (CID 175837730) is 2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-N-[5-[6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]pentyl]-1,3-dihydroisoindole-5-carboxamide.

What is the SMILES notation for 2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-N-[5-[6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]pentyl]-1,3-dihydroisoindole-5-carboxamide?

The canonical SMILES for 2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-N-[5-[6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]pentyl]-1,3-dihydroisoindole-5-carboxamide is C[N+]1=C(C=CC=CC=C2N(CCCCCC(=O)NCCCCCNC(=O)c3ccc4c(c3)CN(C(=O)c3c(O)cc(O)cc3OCc3ccccc3)C4)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.

What is the InChIKey of 2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-N-[5-[6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]pentyl]-1,3-dihydroisoindole-5-carboxamide?

The InChIKey is LOBLGFLBZCKWGW-UHFFFAOYSA-O. The full InChI is InChI=1S/C60H67N5O6/c1-59(2)47-24-15-17-26-49(47)63(5)53(59)28-12-7-13-29-54-60(3,4)48-25-16-18-27-50(48)65(54)35-21-8-14-30-55(68)61-33-19-9-20-34-62-57(69)43-31-32-44-39-64(40-45(44)36-43)58(70)56-51(67)37-46(66)38-52(56)71-41-42-22-10-6-11-23-42/h6-7,10-13,15-18,22-29,31-32,36-38H,8-9,14,19-21,30,33-35,39-41H2,1-5H3,(H3-,61,62,66,67,68,69,70)/p+1.

What are the key properties of 2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-N-[5-[6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]pentyl]-1,3-dihydroisoindole-5-carboxamide?

2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-N-[5-[6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]pentyl]-1,3-dihydroisoindole-5-carboxamide has a molecular weight of 955.23 g/mol, XLogP of 10.91, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-N-[5-[6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]pentyl]-1,3-dihydroisoindole-5-carboxamide is sourced from PubChem (CID 175837730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).