[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[[4-(4-pyridin-1-ium-1-ylbutoxy)phenyl]diazenyl]benzoate bromide

C49H66BrN3O3 — CID 160509721

About [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[[4-(4-pyridin-1-ium-1-ylbutoxy)phenyl]diazenyl]benzoate bromide

[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[[4-(4-pyridin-1-ium-1-ylbutoxy)phenyl]diazenyl]benzoate bromide (PubChem CID 160509721) has the molecular formula C49H66BrN3O3 and a molecular weight of 824.99 g/mol. Its IUPAC name is [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[[4-(4-pyridin-1-ium-1-ylbutoxy)phenyl]diazenyl]benzoate bromide.

Molecular Properties

• Compound Name: [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[[4-(4-pyridin-1-ium-1-ylbutoxy)phenyl]diazenyl]benzoate bromide
• PubChem CID: 160509721
• Molecular Formula: C49H66BrN3O3
• Molecular Weight: 824.99 g/mol
• Exact Mass: 823.43
• IUPAC Name: [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[[4-(4-pyridin-1-ium-1-ylbutoxy)phenyl]diazenyl]benzoate bromide
• SMILES: CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)c5ccc(/N=N/c6ccc(OCCCC[n+]7ccccc7)cc6)cc5)CCC4(C)C3CCC12C.[Br-]
• InChI: InChI=1S/C49H66N3O3.BrH/c1-35(2)12-11-13-36(3)44-24-25-45-43-23-16-38-34-42(26-28-48(38,4)46(43)27-29-49(44,45)5)55-47(53)37-14-17-39(18-15-37)50-51-40-19-21-41(22-20-40)54-33-10-9-32-52-30-7-6-8-31-52;/h6-8,14-22,30-31,35-36,42-46H,9-13,23-29,32-34H2,1-5H3;1H/q+1;/p-1/b51-50+
• InChIKey: XFSXKSVOOXHKHP-XRSFIUOESA-M
• XLogP: 9.82
• TPSA: 64.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.99
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[[4-(4-pyridin-1-ium-1-ylbutoxy)phenyl]diazenyl]benzoate bromide?

The IUPAC name of [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[[4-(4-pyridin-1-ium-1-ylbutoxy)phenyl]diazenyl]benzoate bromide (CID 160509721) is [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[[4-(4-pyridin-1-ium-1-ylbutoxy)phenyl]diazenyl]benzoate bromide.

What is the SMILES notation for [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[[4-(4-pyridin-1-ium-1-ylbutoxy)phenyl]diazenyl]benzoate bromide?

The canonical SMILES for [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[[4-(4-pyridin-1-ium-1-ylbutoxy)phenyl]diazenyl]benzoate bromide is CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)c5ccc(/N=N/c6ccc(OCCCC[n+]7ccccc7)cc6)cc5)CCC4(C)C3CCC12C.[Br-].

What is the InChIKey of [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[[4-(4-pyridin-1-ium-1-ylbutoxy)phenyl]diazenyl]benzoate bromide?

The InChIKey is XFSXKSVOOXHKHP-XRSFIUOESA-M. The full InChI is InChI=1S/C49H66N3O3.BrH/c1-35(2)12-11-13-36(3)44-24-25-45-43-23-16-38-34-42(26-28-48(38,4)46(43)27-29-49(44,45)5)55-47(53)37-14-17-39(18-15-37)50-51-40-19-21-41(22-20-40)54-33-10-9-32-52-30-7-6-8-31-52;/h6-8,14-22,30-31,35-36,42-46H,9-13,23-29,32-34H2,1-5H3;1H/q+1;/p-1/b51-50+;.

What are the key properties of [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[[4-(4-pyridin-1-ium-1-ylbutoxy)phenyl]diazenyl]benzoate bromide?

[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[[4-(4-pyridin-1-ium-1-ylbutoxy)phenyl]diazenyl]benzoate bromide has a molecular weight of 824.99 g/mol, XLogP of 9.82, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[[4-(4-pyridin-1-ium-1-ylbutoxy)phenyl]diazenyl]benzoate bromide is sourced from PubChem (CID 160509721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).