2-(diaminomethylideneamino)ethyl-[3-(diaminomethylideneamino)propyl]-bis[3-[[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]oxycarbonylamino]propyl]azanium

C69H122N9O4+ — CID 89181911

About 2-(diaminomethylideneamino)ethyl-[3-(diaminomethylideneamino)propyl]-bis[3-[[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]oxycarbonylamino]propyl]azanium

2-(diaminomethylideneamino)ethyl-[3-(diaminomethylideneamino)propyl]-bis[3-[[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]oxycarbonylamino]propyl]azanium (PubChem CID 89181911) has the molecular formula C69H122N9O4+ and a molecular weight of 1141.79 g/mol. Its IUPAC name is 2-(diaminomethylideneamino)ethyl-[3-(diaminomethylideneamino)propyl]-bis[3-[[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]oxycarbonylamino]propyl]azanium.

Molecular Properties

• Compound Name: 2-(diaminomethylideneamino)ethyl-[3-(diaminomethylideneamino)propyl]-bis[3-[[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]oxycarbonylamino]propyl]azanium
• PubChem CID: 89181911
• Molecular Formula: C69H122N9O4+
• Molecular Weight: 1141.79 g/mol
• Exact Mass: 1140.96
• IUPAC Name: 2-(diaminomethylideneamino)ethyl-[3-(diaminomethylideneamino)propyl]-bis[3-[[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]oxycarbonylamino]propyl]azanium
• SMILES: CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)NCCC[N+](CCCN=C(N)N)(CCCNC(=O)OC5CCC6(C)C(=CCC7C6CCC6(C)C(C(C)CCCC(C)C)CCC76)C5)CCN=C(N)N)CCC4(C)C3CCC12C
• InChI: InChI=1S/C69H121N9O4/c1-46(2)16-11-18-48(5)56-24-26-58-54-22-20-50-44-52(28-32-66(50,7)60(54)30-34-68(56,58)9)81-64(79)76-37-14-41-78(43-39-75-63(72)73,40-13-36-74-62(70)71)42-15-38-77-65(80)82-53-29-33-67(8)51(45-53)21-23-55-59-27-25-57(49(6)19-12-17-47(3)4)69(59,10)35-31-61(55)67/h20-21,46-49,52-61H,11-19,22-45H2,1-10H3,(H9-,70,71,72,73,74,75,76,77,79,80)/p+1
• InChIKey: PFLZPTHHQQDQEB-UHFFFAOYSA-O
• XLogP: 13.79
• TPSA: 205.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 27
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1141.79
LogP ≤ 5	13.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(diaminomethylideneamino)ethyl-[3-(diaminomethylideneamino)propyl]-bis[3-[[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]oxycarbonylamino]propyl]azanium?

The IUPAC name of 2-(diaminomethylideneamino)ethyl-[3-(diaminomethylideneamino)propyl]-bis[3-[[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]oxycarbonylamino]propyl]azanium (CID 89181911) is 2-(diaminomethylideneamino)ethyl-[3-(diaminomethylideneamino)propyl]-bis[3-[[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]oxycarbonylamino]propyl]azanium.

What is the SMILES notation for 2-(diaminomethylideneamino)ethyl-[3-(diaminomethylideneamino)propyl]-bis[3-[[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]oxycarbonylamino]propyl]azanium?

The canonical SMILES for 2-(diaminomethylideneamino)ethyl-[3-(diaminomethylideneamino)propyl]-bis[3-[[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]oxycarbonylamino]propyl]azanium is CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)NCCC[N+](CCCN=C(N)N)(CCCNC(=O)OC5CCC6(C)C(=CCC7C6CCC6(C)C(C(C)CCCC(C)C)CCC76)C5)CCN=C(N)N)CCC4(C)C3CCC12C.

What is the InChIKey of 2-(diaminomethylideneamino)ethyl-[3-(diaminomethylideneamino)propyl]-bis[3-[[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]oxycarbonylamino]propyl]azanium?

The InChIKey is PFLZPTHHQQDQEB-UHFFFAOYSA-O. The full InChI is InChI=1S/C69H121N9O4/c1-46(2)16-11-18-48(5)56-24-26-58-54-22-20-50-44-52(28-32-66(50,7)60(54)30-34-68(56,58)9)81-64(79)76-37-14-41-78(43-39-75-63(72)73,40-13-36-74-62(70)71)42-15-38-77-65(80)82-53-29-33-67(8)51(45-53)21-23-55-59-27-25-57(49(6)19-12-17-47(3)4)69(59,10)35-31-61(55)67/h20-21,46-49,52-61H,11-19,22-45H2,1-10H3,(H9-,70,71,72,73,74,75,76,77,79,80)/p+1.

What are the key properties of 2-(diaminomethylideneamino)ethyl-[3-(diaminomethylideneamino)propyl]-bis[3-[[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]oxycarbonylamino]propyl]azanium?

2-(diaminomethylideneamino)ethyl-[3-(diaminomethylideneamino)propyl]-bis[3-[[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]oxycarbonylamino]propyl]azanium has a molecular weight of 1141.79 g/mol, XLogP of 13.79, 27 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(diaminomethylideneamino)ethyl-[3-(diaminomethylideneamino)propyl]-bis[3-[[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]oxycarbonylamino]propyl]azanium is sourced from PubChem (CID 89181911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).