3-[3-[bis(2-hydroxyethyl)amino]propyl-[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]-N-dodecyl-2-hydroxypropanamide

C37H76N4O6 — CID 177295772

About 3-[3-[bis(2-hydroxyethyl)amino]propyl-[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]-N-dodecyl-2-hydroxypropanamide

3-[3-[bis(2-hydroxyethyl)amino]propyl-[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]-N-dodecyl-2-hydroxypropanamide (PubChem CID 177295772) has the molecular formula C37H76N4O6 and a molecular weight of 673.04 g/mol. Its IUPAC name is 3-[3-[bis(2-hydroxyethyl)amino]propyl-[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]-N-dodecyl-2-hydroxypropanamide.

Molecular Properties

• Compound Name: 3-[3-[bis(2-hydroxyethyl)amino]propyl-[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]-N-dodecyl-2-hydroxypropanamide
• PubChem CID: 177295772
• Molecular Formula: C37H76N4O6
• Molecular Weight: 673.04 g/mol
• Exact Mass: 672.58
• IUPAC Name: 3-[3-[bis(2-hydroxyethyl)amino]propyl-[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]-N-dodecyl-2-hydroxypropanamide
• SMILES: CCCCCCCCCCCCNC(=O)C(O)CN(CCCN(CCO)CCO)CC(O)C(=O)NCCCCCCCCCCCC
• InChI: InChI=1S/C37H76N4O6/c1-3-5-7-9-11-13-15-17-19-21-24-38-36(46)34(44)32-41(27-23-26-40(28-30-42)29-31-43)33-35(45)37(47)39-25-22-20-18-16-14-12-10-8-6-4-2/h34-35,42-45H,3-33H2,1-2H3,(H,38,46)(H,39,47)
• InChIKey: SMCMGMHQZBUCQZ-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 145.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 36
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.04
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[bis(2-hydroxyethyl)amino]propyl-[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]-N-dodecyl-2-hydroxypropanamide?

The IUPAC name of 3-[3-[bis(2-hydroxyethyl)amino]propyl-[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]-N-dodecyl-2-hydroxypropanamide (CID 177295772) is 3-[3-[bis(2-hydroxyethyl)amino]propyl-[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]-N-dodecyl-2-hydroxypropanamide.

What is the SMILES notation for 3-[3-[bis(2-hydroxyethyl)amino]propyl-[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]-N-dodecyl-2-hydroxypropanamide?

The canonical SMILES for 3-[3-[bis(2-hydroxyethyl)amino]propyl-[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]-N-dodecyl-2-hydroxypropanamide is CCCCCCCCCCCCNC(=O)C(O)CN(CCCN(CCO)CCO)CC(O)C(=O)NCCCCCCCCCCCC.

What is the InChIKey of 3-[3-[bis(2-hydroxyethyl)amino]propyl-[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]-N-dodecyl-2-hydroxypropanamide?

The InChIKey is SMCMGMHQZBUCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H76N4O6/c1-3-5-7-9-11-13-15-17-19-21-24-38-36(46)34(44)32-41(27-23-26-40(28-30-42)29-31-43)33-35(45)37(47)39-25-22-20-18-16-14-12-10-8-6-4-2/h34-35,42-45H,3-33H2,1-2H3,(H,38,46)(H,39,47).

What are the key properties of 3-[3-[bis(2-hydroxyethyl)amino]propyl-[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]-N-dodecyl-2-hydroxypropanamide?

3-[3-[bis(2-hydroxyethyl)amino]propyl-[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]-N-dodecyl-2-hydroxypropanamide has a molecular weight of 673.04 g/mol, XLogP of 4.76, 36 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[bis(2-hydroxyethyl)amino]propyl-[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]-N-dodecyl-2-hydroxypropanamide is sourced from PubChem (CID 177295772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).