N-[(4R)-4-[(7R)-7-(4-aminobutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]heptan-1-amine;bis(3-aminopropan-1-ol)

C41H84N4O2 — CID 144717376

About N-[(4R)-4-[(7R)-7-(4-aminobutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]heptan-1-amine;bis(3-aminopropan-1-ol)

N-[(4R)-4-[(7R)-7-(4-aminobutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]heptan-1-amine;bis(3-aminopropan-1-ol) (PubChem CID 144717376) has the molecular formula C41H84N4O2 and a molecular weight of 665.15 g/mol. Its IUPAC name is N-[(4R)-4-[(7R)-7-(4-aminobutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]heptan-1-amine;bis(3-aminopropan-1-ol).

Molecular Properties

• Compound Name: N-[(4R)-4-[(7R)-7-(4-aminobutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]heptan-1-amine;bis(3-aminopropan-1-ol)
• PubChem CID: 144717376
• Molecular Formula: C41H84N4O2
• Molecular Weight: 665.15 g/mol
• Exact Mass: 664.66
• IUPAC Name: N-[(4R)-4-[(7R)-7-(4-aminobutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]heptan-1-amine;bis(3-aminopropan-1-ol)
• SMILES: CCCCCCCNCCC[C@@H](C)C1CCC2C3C(CCCCN)CC4CCCCC4(C)C3CCC21C.NCCCO.NCCCO
• InChI: InChI=1S/C35H66N2.2C3H9NO/c1-5-6-7-8-13-24-37-25-14-15-27(2)30-18-19-31-33-28(16-10-12-23-36)26-29-17-9-11-21-34(29,3)32(33)20-22-35(30,31)4;2*4-2-1-3-5/h27-33,37H,5-26,36H2,1-4H3;2*5H,1-4H2/t27-,28?,29?,30?,31?,32?,33?,34?,35?;;/m1../s1
• InChIKey: ZVUNKAFWMJLUQX-JVOSNPCZSA-N
• XLogP: 8.02
• TPSA: 130.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	665.15
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-4-[(7R)-7-(4-aminobutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]heptan-1-amine;bis(3-aminopropan-1-ol)?

The IUPAC name of N-[(4R)-4-[(7R)-7-(4-aminobutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]heptan-1-amine;bis(3-aminopropan-1-ol) (CID 144717376) is N-[(4R)-4-[(7R)-7-(4-aminobutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]heptan-1-amine;bis(3-aminopropan-1-ol).

What is the SMILES notation for N-[(4R)-4-[(7R)-7-(4-aminobutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]heptan-1-amine;bis(3-aminopropan-1-ol)?

The canonical SMILES for N-[(4R)-4-[(7R)-7-(4-aminobutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]heptan-1-amine;bis(3-aminopropan-1-ol) is CCCCCCCNCCC[C@@H](C)C1CCC2C3C(CCCCN)CC4CCCCC4(C)C3CCC21C.NCCCO.NCCCO.

What is the InChIKey of N-[(4R)-4-[(7R)-7-(4-aminobutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]heptan-1-amine;bis(3-aminopropan-1-ol)?

The InChIKey is ZVUNKAFWMJLUQX-JVOSNPCZSA-N. The full InChI is InChI=1S/C35H66N2.2C3H9NO/c1-5-6-7-8-13-24-37-25-14-15-27(2)30-18-19-31-33-28(16-10-12-23-36)26-29-17-9-11-21-34(29,3)32(33)20-22-35(30,31)4;2*4-2-1-3-5/h27-33,37H,5-26,36H2,1-4H3;2*5H,1-4H2/t27-,28?,29?,30?,31?,32?,33?,34?,35?;;/m1../s1.

What are the key properties of N-[(4R)-4-[(7R)-7-(4-aminobutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]heptan-1-amine;bis(3-aminopropan-1-ol)?

N-[(4R)-4-[(7R)-7-(4-aminobutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]heptan-1-amine;bis(3-aminopropan-1-ol) has a molecular weight of 665.15 g/mol, XLogP of 8.02, 19 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R)-4-[(7R)-7-(4-aminobutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]heptan-1-amine;bis(3-aminopropan-1-ol) is sourced from PubChem (CID 144717376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).