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

C39H72N3O2+ — CID 132839555

IUPACN-[(2R)-3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]-11-pyridin-1-ium-1-ylundecanamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)[C@H](NC(=O)CCCCCCCCCC[n+]1ccccc1)C(C)C
InChIInChI=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
InChIKeySUNSPEWFLOPGFY-KXQOOQHDSA-O
MW615.02 g/mol
LogP10.00
Rot. Bonds31

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 NameN-[(2R)-3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]-11-pyridin-1-ium-1-ylundecanamide
PubChem CID132839555
Molecular FormulaC39H72N3O2+
Molecular Weight615.02 g/mol
Exact Mass614.56
IUPAC NameN-[(2R)-3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]-11-pyridin-1-ium-1-ylundecanamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)[C@H](NC(=O)CCCCCCCCCC[n+]1ccccc1)C(C)C
InChIInChI=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
InChIKeySUNSPEWFLOPGFY-KXQOOQHDSA-O
XLogP10.00
TPSA62.08 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.02
LogP ≤ 510.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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).