bis(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

C68H120N5O4+ — CID 88929105

About bis(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

bis(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 88929105) has the molecular formula C68H120N5O4+ and a molecular weight of 1071.74 g/mol. Its IUPAC name is bis(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: bis(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: 88929105
• Molecular Formula: C68H120N5O4+
• Molecular Weight: 1071.74 g/mol
• Exact Mass: 1070.93
• IUPAC Name: bis(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+](CCCN)(CCCN)CCCNC(=O)OC5CCC6(C)C(=CCC7C6CCC6(C)C(C(C)CCCC(C)C)CCC76)C5)CCC4(C)C3CCC12C
• InChI: InChI=1S/C68H119N5O4/c1-47(2)17-11-19-49(5)57-25-27-59-55-23-21-51-45-53(29-33-65(51,7)61(55)31-35-67(57,59)9)76-63(74)71-39-15-43-73(41-13-37-69,42-14-38-70)44-16-40-72-64(75)77-54-30-34-66(8)52(46-54)22-24-56-60-28-26-58(50(6)20-12-18-48(3)4)68(60,10)36-32-62(56)66/h21-22,47-50,53-62H,11-20,23-46,69-70H2,1-10H3,(H-,71,72,74,75)/p+1
• InChIKey: OXWNTBJURQMSSD-UHFFFAOYSA-O
• XLogP: 15.55
• TPSA: 128.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 26
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1071.74
LogP ≤ 5	15.55
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 bis(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 bis(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 88929105) is bis(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 bis(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 bis(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+](CCCN)(CCCN)CCCNC(=O)OC5CCC6(C)C(=CCC7C6CCC6(C)C(C(C)CCCC(C)C)CCC76)C5)CCC4(C)C3CCC12C.

What is the InChIKey of bis(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 OXWNTBJURQMSSD-UHFFFAOYSA-O. The full InChI is InChI=1S/C68H119N5O4/c1-47(2)17-11-19-49(5)57-25-27-59-55-23-21-51-45-53(29-33-65(51,7)61(55)31-35-67(57,59)9)76-63(74)71-39-15-43-73(41-13-37-69,42-14-38-70)44-16-40-72-64(75)77-54-30-34-66(8)52(46-54)22-24-56-60-28-26-58(50(6)20-12-18-48(3)4)68(60,10)36-32-62(56)66/h21-22,47-50,53-62H,11-20,23-46,69-70H2,1-10H3,(H-,71,72,74,75)/p+1.

What are the key properties of bis(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?

bis(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 1071.74 g/mol, XLogP of 15.55, 26 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis(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 88929105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).