16-methyl-N-[1-(16-methylheptadecanoylamino)propyl]heptadecanamide

C39H78N2O2 — CID 173047475

IUPAC16-methyl-N-[1-(16-methylheptadecanoylamino)propyl]heptadecanamide
SMILESCCC(NC(=O)CCCCCCCCCCCCCCC(C)C)NC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C39H78N2O2/c1-6-37(40-38(42)33-29-25-21-17-13-9-7-11-15-19-23-27-31-35(2)3)41-39(43)34-30-26-22-18-14-10-8-12-16-20-24-28-32-36(4)5/h35-37H,6-34H2,1-5H3,(H,40,42)(H,41,43)
InChIKeyUTWAEWGQEIWEJF-UHFFFAOYSA-N
MW607.07 g/mol
LogP12.19
Rot. Bonds33

About 16-methyl-N-[1-(16-methylheptadecanoylamino)propyl]heptadecanamide

16-methyl-N-[1-(16-methylheptadecanoylamino)propyl]heptadecanamide (PubChem CID 173047475) has the molecular formula C39H78N2O2 and a molecular weight of 607.07 g/mol. Its IUPAC name is 16-methyl-N-[1-(16-methylheptadecanoylamino)propyl]heptadecanamide.

Molecular Properties

Compound Name16-methyl-N-[1-(16-methylheptadecanoylamino)propyl]heptadecanamide
PubChem CID173047475
Molecular FormulaC39H78N2O2
Molecular Weight607.07 g/mol
Exact Mass606.61
IUPAC Name16-methyl-N-[1-(16-methylheptadecanoylamino)propyl]heptadecanamide
SMILESCCC(NC(=O)CCCCCCCCCCCCCCC(C)C)NC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C39H78N2O2/c1-6-37(40-38(42)33-29-25-21-17-13-9-7-11-15-19-23-27-31-35(2)3)41-39(43)34-30-26-22-18-14-10-8-12-16-20-24-28-32-36(4)5/h35-37H,6-34H2,1-5H3,(H,40,42)(H,41,43)
InChIKeyUTWAEWGQEIWEJF-UHFFFAOYSA-N
XLogP12.19
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.07
LogP ≤ 512.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[1-(octanoylamino)propyl]octanamide
CID 175099053
(2S)-3-methyl-2-(13-methyltetradecanoylamino)pentanoic acid
CID 87871301
N-[1-(methylamino)propyl]docosanamide
CID 87067975
N-(1-hydroxypropan-2-yl)-18-methylnonadecanamide
CID 18431763
N-butyl-7-methyloctanamide
CID 154028337
2-(7-methyloctanoylamino)hexanoic acid
CID 118160586
[(1R)-1-(16-methylheptadecanoylamino)propyl] (2R)-2-hydroxypropanoate
CID 124583855
CID 57354386
CID 57354386
N,7-dimethyloctanamide;molecular hydrogen
CID 164603110
7-methyl-N-oxidooctanamide
CID 56842822
11-methyl-N-oxidododecanamide
CID 71301385
N-octadecan-2-ylhexadecanamide
CID 87600664

Frequently Asked Questions

What is the IUPAC name of 16-methyl-N-[1-(16-methylheptadecanoylamino)propyl]heptadecanamide?
The IUPAC name of 16-methyl-N-[1-(16-methylheptadecanoylamino)propyl]heptadecanamide (CID 173047475) is 16-methyl-N-[1-(16-methylheptadecanoylamino)propyl]heptadecanamide.
What is the SMILES notation for 16-methyl-N-[1-(16-methylheptadecanoylamino)propyl]heptadecanamide?
The canonical SMILES for 16-methyl-N-[1-(16-methylheptadecanoylamino)propyl]heptadecanamide is CCC(NC(=O)CCCCCCCCCCCCCCC(C)C)NC(=O)CCCCCCCCCCCCCCC(C)C.
What is the InChIKey of 16-methyl-N-[1-(16-methylheptadecanoylamino)propyl]heptadecanamide?
The InChIKey is UTWAEWGQEIWEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H78N2O2/c1-6-37(40-38(42)33-29-25-21-17-13-9-7-11-15-19-23-27-31-35(2)3)41-39(43)34-30-26-22-18-14-10-8-12-16-20-24-28-32-36(4)5/h35-37H,6-34H2,1-5H3,(H,40,42)(H,41,43).
What are the key properties of 16-methyl-N-[1-(16-methylheptadecanoylamino)propyl]heptadecanamide?
16-methyl-N-[1-(16-methylheptadecanoylamino)propyl]heptadecanamide has a molecular weight of 607.07 g/mol, XLogP of 12.19, 33 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methyl-N-[1-(16-methylheptadecanoylamino)propyl]heptadecanamide is sourced from PubChem (CID 173047475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).