2-aminoethyl-(3-aminopropyl)-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

C67H118N5O4+ — CID 89181999

About 2-aminoethyl-(3-aminopropyl)-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-aminoethyl-(3-aminopropyl)-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 89181999) has the molecular formula C67H118N5O4+ and a molecular weight of 1057.71 g/mol. Its IUPAC name is 2-aminoethyl-(3-aminopropyl)-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-aminoethyl-(3-aminopropyl)-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: 89181999
• Molecular Formula: C67H118N5O4+
• Molecular Weight: 1057.71 g/mol
• Exact Mass: 1056.92
• IUPAC Name: 2-aminoethyl-(3-aminopropyl)-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+](CCN)(CCCN)CCCNC(=O)OC5CCC6(C)C(=CCC7C6CCC6(C)C(C(C)CCCC(C)C)CCC76)C5)CCC4(C)C3CCC12C
• InChI: InChI=1S/C67H117N5O4/c1-46(2)16-11-18-48(5)56-24-26-58-54-22-20-50-44-52(28-32-64(50,7)60(54)30-34-66(56,58)9)75-62(73)70-38-14-41-72(43-37-69,40-13-36-68)42-15-39-71-63(74)76-53-29-33-65(8)51(45-53)21-23-55-59-27-25-57(49(6)19-12-17-47(3)4)67(59,10)35-31-61(55)65/h20-21,46-49,52-61H,11-19,22-45,68-69H2,1-10H3,(H-,70,71,73,74)/p+1
• InChIKey: NYHDNSKMYWPRKS-UHFFFAOYSA-O
• XLogP: 15.16
• TPSA: 128.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 25
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1057.71
LogP ≤ 5	15.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-aminoethyl-(3-aminopropyl)-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-aminoethyl-(3-aminopropyl)-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 89181999) is 2-aminoethyl-(3-aminopropyl)-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-aminoethyl-(3-aminopropyl)-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-aminoethyl-(3-aminopropyl)-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+](CCN)(CCCN)CCCNC(=O)OC5CCC6(C)C(=CCC7C6CCC6(C)C(C(C)CCCC(C)C)CCC76)C5)CCC4(C)C3CCC12C.

What is the InChIKey of 2-aminoethyl-(3-aminopropyl)-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 NYHDNSKMYWPRKS-UHFFFAOYSA-O. The full InChI is InChI=1S/C67H117N5O4/c1-46(2)16-11-18-48(5)56-24-26-58-54-22-20-50-44-52(28-32-64(50,7)60(54)30-34-66(56,58)9)75-62(73)70-38-14-41-72(43-37-69,40-13-36-68)42-15-39-71-63(74)76-53-29-33-65(8)51(45-53)21-23-55-59-27-25-57(49(6)19-12-17-47(3)4)67(59,10)35-31-61(55)65/h20-21,46-49,52-61H,11-19,22-45,68-69H2,1-10H3,(H-,70,71,73,74)/p+1.

What are the key properties of 2-aminoethyl-(3-aminopropyl)-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-aminoethyl-(3-aminopropyl)-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 1057.71 g/mol, XLogP of 15.16, 25 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethyl-(3-aminopropyl)-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 89181999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).