N-[6-hydroxy-3-(16-methylheptadecanoylamino)hexan-3-yl]-16-methylheptadecanamide

C42H84N2O3 — CID 54308557

IUPACN-[6-hydroxy-3-(16-methylheptadecanoylamino)hexan-3-yl]-16-methylheptadecanamide
SMILESCCC(CCCO)(NC(=O)CCCCCCCCCCCCCCC(C)C)NC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C42H84N2O3/c1-6-42(36-31-37-45,43-40(46)34-29-25-21-17-13-9-7-11-15-19-23-27-32-38(2)3)44-41(47)35-30-26-22-18-14-10-8-12-16-20-24-28-33-39(4)5/h38-39,45H,6-37H2,1-5H3,(H,43,46)(H,44,47)
InChIKeyWVDDRDFIDDDRJY-UHFFFAOYSA-N
MW665.15 g/mol
LogP12.33
Rot. Bonds36

About N-[6-hydroxy-3-(16-methylheptadecanoylamino)hexan-3-yl]-16-methylheptadecanamide

N-[6-hydroxy-3-(16-methylheptadecanoylamino)hexan-3-yl]-16-methylheptadecanamide (PubChem CID 54308557) has the molecular formula C42H84N2O3 and a molecular weight of 665.15 g/mol. Its IUPAC name is N-[6-hydroxy-3-(16-methylheptadecanoylamino)hexan-3-yl]-16-methylheptadecanamide.

Molecular Properties

Compound NameN-[6-hydroxy-3-(16-methylheptadecanoylamino)hexan-3-yl]-16-methylheptadecanamide
PubChem CID54308557
Molecular FormulaC42H84N2O3
Molecular Weight665.15 g/mol
Exact Mass664.65
IUPAC NameN-[6-hydroxy-3-(16-methylheptadecanoylamino)hexan-3-yl]-16-methylheptadecanamide
SMILESCCC(CCCO)(NC(=O)CCCCCCCCCCCCCCC(C)C)NC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C42H84N2O3/c1-6-42(36-31-37-45,43-40(46)34-29-25-21-17-13-9-7-11-15-19-23-27-32-38(2)3)44-41(47)35-30-26-22-18-14-10-8-12-16-20-24-28-33-39(4)5/h38-39,45H,6-37H2,1-5H3,(H,43,46)(H,44,47)
InChIKeyWVDDRDFIDDDRJY-UHFFFAOYSA-N
XLogP12.33
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.15
LogP ≤ 512.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[6-hydroxy-3-(16-methylheptadecanoylamino)hexan-3-yl]-16-methylheptadecanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

decanedioic acid;bis(6-methylheptan-1-ol)
CID 175516385
2,2-diethyl-8-methylnonanoic acid
CID 162011616
16-methylheptadecan-1-ol;titanium
CID 151630620
CID 172760633
CID 172760633
alumane;6-methylheptan-1-ol
CID 174615736
11-methyl-N-oxidododecanamide
CID 71301385
N,7-dimethyloctanamide;molecular hydrogen
CID 164603110
7-methyl-N-oxidooctanamide
CID 56842822
CID 57354386
CID 57354386
16-methyl-N-[1-(16-methylheptadecanoylamino)propyl]heptadecanamide
CID 173047475
N-(1-hydroxypropan-2-yl)-18-methylnonadecanamide
CID 18431763
8-methylnonan-1-ol;prop-2-enoic acid
CID 175073761

Frequently Asked Questions

What is the IUPAC name of N-[6-hydroxy-3-(16-methylheptadecanoylamino)hexan-3-yl]-16-methylheptadecanamide?
The IUPAC name of N-[6-hydroxy-3-(16-methylheptadecanoylamino)hexan-3-yl]-16-methylheptadecanamide (CID 54308557) is N-[6-hydroxy-3-(16-methylheptadecanoylamino)hexan-3-yl]-16-methylheptadecanamide.
What is the SMILES notation for N-[6-hydroxy-3-(16-methylheptadecanoylamino)hexan-3-yl]-16-methylheptadecanamide?
The canonical SMILES for N-[6-hydroxy-3-(16-methylheptadecanoylamino)hexan-3-yl]-16-methylheptadecanamide is CCC(CCCO)(NC(=O)CCCCCCCCCCCCCCC(C)C)NC(=O)CCCCCCCCCCCCCCC(C)C.
What is the InChIKey of N-[6-hydroxy-3-(16-methylheptadecanoylamino)hexan-3-yl]-16-methylheptadecanamide?
The InChIKey is WVDDRDFIDDDRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H84N2O3/c1-6-42(36-31-37-45,43-40(46)34-29-25-21-17-13-9-7-11-15-19-23-27-32-38(2)3)44-41(47)35-30-26-22-18-14-10-8-12-16-20-24-28-33-39(4)5/h38-39,45H,6-37H2,1-5H3,(H,43,46)(H,44,47).
What are the key properties of N-[6-hydroxy-3-(16-methylheptadecanoylamino)hexan-3-yl]-16-methylheptadecanamide?
N-[6-hydroxy-3-(16-methylheptadecanoylamino)hexan-3-yl]-16-methylheptadecanamide has a molecular weight of 665.15 g/mol, XLogP of 12.33, 36 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-hydroxy-3-(16-methylheptadecanoylamino)hexan-3-yl]-16-methylheptadecanamide is sourced from PubChem (CID 54308557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).