4-[4-[[4-[[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]oxycarbonyl]phenyl]diazenyl]phenoxy]butyl-ethylidene-methylazanium

C47H68N3O3+ — CID 123547682

About 4-[4-[[4-[[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]oxycarbonyl]phenyl]diazenyl]phenoxy]butyl-ethylidene-methylazanium

4-[4-[[4-[[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]oxycarbonyl]phenyl]diazenyl]phenoxy]butyl-ethylidene-methylazanium (PubChem CID 123547682) has the molecular formula C47H68N3O3+ and a molecular weight of 723.08 g/mol. Its IUPAC name is 4-[4-[[4-[[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]oxycarbonyl]phenyl]diazenyl]phenoxy]butyl-ethylidene-methylazanium.

Molecular Properties

• Compound Name: 4-[4-[[4-[[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]oxycarbonyl]phenyl]diazenyl]phenoxy]butyl-ethylidene-methylazanium
• PubChem CID: 123547682
• Molecular Formula: C47H68N3O3+
• Molecular Weight: 723.08 g/mol
• Exact Mass: 722.53
• IUPAC Name: 4-[4-[[4-[[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]oxycarbonyl]phenyl]diazenyl]phenoxy]butyl-ethylidene-methylazanium
• SMILES: C/C=[N+](\C)CCCCOc1ccc(/N=N/c2ccc(C(=O)OC3CCC4(C)C(=CCC5C4CCC4(C)C(C(C)CCCC(C)C)CCC54)C3)cc2)cc1
• InChI: InChI=1S/C47H68N3O3/c1-8-50(7)30-9-10-31-52-39-21-19-38(20-22-39)49-48-37-17-14-35(15-18-37)45(51)53-40-26-28-46(5)36(32-40)16-23-41-43-25-24-42(34(4)13-11-12-33(2)3)47(43,6)29-27-44(41)46/h8,14-22,33-34,40-44H,9-13,23-32H2,1-7H3/q+1/b49-48+,50-8+
• InChIKey: QSRWAXOXCIRPIZ-VXESIBAISA-N
• XLogP: 12.56
• TPSA: 63.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.08
LogP ≤ 5	12.56
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[[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]oxycarbonyl]phenyl]diazenyl]phenoxy]butyl-ethylidene-methylazanium?

The IUPAC name of 4-[4-[[4-[[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]oxycarbonyl]phenyl]diazenyl]phenoxy]butyl-ethylidene-methylazanium (CID 123547682) is 4-[4-[[4-[[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]oxycarbonyl]phenyl]diazenyl]phenoxy]butyl-ethylidene-methylazanium.

What is the SMILES notation for 4-[4-[[4-[[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]oxycarbonyl]phenyl]diazenyl]phenoxy]butyl-ethylidene-methylazanium?

The canonical SMILES for 4-[4-[[4-[[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]oxycarbonyl]phenyl]diazenyl]phenoxy]butyl-ethylidene-methylazanium is C/C=[N+](\C)CCCCOc1ccc(/N=N/c2ccc(C(=O)OC3CCC4(C)C(=CCC5C4CCC4(C)C(C(C)CCCC(C)C)CCC54)C3)cc2)cc1.

What is the InChIKey of 4-[4-[[4-[[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]oxycarbonyl]phenyl]diazenyl]phenoxy]butyl-ethylidene-methylazanium?

The InChIKey is QSRWAXOXCIRPIZ-VXESIBAISA-N. The full InChI is InChI=1S/C47H68N3O3/c1-8-50(7)30-9-10-31-52-39-21-19-38(20-22-39)49-48-37-17-14-35(15-18-37)45(51)53-40-26-28-46(5)36(32-40)16-23-41-43-25-24-42(34(4)13-11-12-33(2)3)47(43,6)29-27-44(41)46/h8,14-22,33-34,40-44H,9-13,23-32H2,1-7H3/q+1/b49-48+,50-8+.

What are the key properties of 4-[4-[[4-[[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]oxycarbonyl]phenyl]diazenyl]phenoxy]butyl-ethylidene-methylazanium?

4-[4-[[4-[[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]oxycarbonyl]phenyl]diazenyl]phenoxy]butyl-ethylidene-methylazanium has a molecular weight of 723.08 g/mol, XLogP of 12.56, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[[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]oxycarbonyl]phenyl]diazenyl]phenoxy]butyl-ethylidene-methylazanium is sourced from PubChem (CID 123547682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).