N-[(2R)-3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]-11-pyridin-1-ium-1-ylundecanamide

C39H72N3O2+ — CID 132839555

About N-[(2R)-3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]-11-pyridin-1-ium-1-ylundecanamide

N-[(2R)-3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]-11-pyridin-1-ium-1-ylundecanamide (PubChem CID 132839555) has the molecular formula C39H72N3O2+ and a molecular weight of 615.02 g/mol. Its IUPAC name is N-[(2R)-3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]-11-pyridin-1-ium-1-ylundecanamide.

Molecular Properties

• Compound Name: N-[(2R)-3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]-11-pyridin-1-ium-1-ylundecanamide
• PubChem CID: 132839555
• Molecular Formula: C39H72N3O2+
• Molecular Weight: 615.02 g/mol
• Exact Mass: 614.56
• IUPAC Name: N-[(2R)-3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]-11-pyridin-1-ium-1-ylundecanamide
• SMILES: CCCCCCCCCCCCCCCCCCNC(=O)[C@H](NC(=O)CCCCCCCCCC[n+]1ccccc1)C(C)C
• InChI: InChI=1S/C39H71N3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23-27-32-40-39(44)38(36(2)3)41-37(43)31-26-22-19-16-18-21-24-28-33-42-34-29-25-30-35-42/h25,29-30,34-36,38H,4-24,26-28,31-33H2,1-3H3,(H-,40,41,43,44)/p+1/t38-/m1/s1
• InChIKey: SUNSPEWFLOPGFY-KXQOOQHDSA-O
• XLogP: 10.00
• TPSA: 62.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 31
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.02
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]-11-pyridin-1-ium-1-ylundecanamide?

The IUPAC name of N-[(2R)-3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]-11-pyridin-1-ium-1-ylundecanamide (CID 132839555) is N-[(2R)-3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]-11-pyridin-1-ium-1-ylundecanamide.

What is the SMILES notation for N-[(2R)-3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]-11-pyridin-1-ium-1-ylundecanamide?

The canonical SMILES for N-[(2R)-3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]-11-pyridin-1-ium-1-ylundecanamide is CCCCCCCCCCCCCCCCCCNC(=O)[C@H](NC(=O)CCCCCCCCCC[n+]1ccccc1)C(C)C.

What is the InChIKey of N-[(2R)-3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]-11-pyridin-1-ium-1-ylundecanamide?

The InChIKey is SUNSPEWFLOPGFY-KXQOOQHDSA-O. The full InChI is InChI=1S/C39H71N3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23-27-32-40-39(44)38(36(2)3)41-37(43)31-26-22-19-16-18-21-24-28-33-42-34-29-25-30-35-42/h25,29-30,34-36,38H,4-24,26-28,31-33H2,1-3H3,(H-,40,41,43,44)/p+1/t38-/m1/s1.

What are the key properties of N-[(2R)-3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]-11-pyridin-1-ium-1-ylundecanamide?

N-[(2R)-3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]-11-pyridin-1-ium-1-ylundecanamide has a molecular weight of 615.02 g/mol, XLogP of 10.00, 31 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]-11-pyridin-1-ium-1-ylundecanamide is sourced from PubChem (CID 132839555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).