N-octadecyl-2-octylicosanamide

C46H93NO — CID 154636535

IUPACN-octadecyl-2-octylicosanamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C(CCCCCCCC)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H93NO/c1-4-7-10-13-16-18-20-22-24-26-28-30-32-34-37-40-43-45(42-39-36-15-12-9-6-3)46(48)47-44-41-38-35-33-31-29-27-25-23-21-19-17-14-11-8-5-2/h45H,4-44H2,1-3H3,(H,47,48)
InChIKeyIEPPHAJVYMOECY-UHFFFAOYSA-N
MW676.26 g/mol
LogP16.38
Rot. Bonds42

About N-octadecyl-2-octylicosanamide

N-octadecyl-2-octylicosanamide (PubChem CID 154636535) has the molecular formula C46H93NO and a molecular weight of 676.26 g/mol. Its IUPAC name is N-octadecyl-2-octylicosanamide.

Molecular Properties

Compound NameN-octadecyl-2-octylicosanamide
PubChem CID154636535
Molecular FormulaC46H93NO
Molecular Weight676.26 g/mol
Exact Mass675.73
IUPAC NameN-octadecyl-2-octylicosanamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C(CCCCCCCC)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H93NO/c1-4-7-10-13-16-18-20-22-24-26-28-30-32-34-37-40-43-45(42-39-36-15-12-9-6-3)46(48)47-44-41-38-35-33-31-29-27-25-23-21-19-17-14-11-8-5-2/h45H,4-44H2,1-3H3,(H,47,48)
InChIKeyIEPPHAJVYMOECY-UHFFFAOYSA-N
XLogP16.38
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds42
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.26
LogP ≤ 516.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-(2-butyloctanoylamino)hexanoic acid
CID 175445274
2-ethyl-N-pentylhexanamide
CID 5123867
2-butyl-N-(3-methylbutyl)octanamide
CID 167250980
2-ethyl-N-undecylpentanamide
CID 160695439
2-methyl-N-nonyldecanamide
CID 141429494
2-hexyl-N-hydroxyoctanamide
CID 139661264
2-pentyl-N-prop-2-enylundecanamide
CID 5180097
(2R,3R)-N,N'-dihexyl-2,3-dihydroxybutanediamide
CID 11392932
N-(6-bromohexyl)-2-ethylhexanamide
CID 107847533
N-[3-(dimethylamino)propyl]-2-octadecylicos-14-enamide
CID 123864204
3-(3-sulfanylpropylcarbamoyl)pentadecanoic acid
CID 139947020
3-pentylnonan-2-one
CID 21290467

Frequently Asked Questions

What is the IUPAC name of N-octadecyl-2-octylicosanamide?
The IUPAC name of N-octadecyl-2-octylicosanamide (CID 154636535) is N-octadecyl-2-octylicosanamide.
What is the SMILES notation for N-octadecyl-2-octylicosanamide?
The canonical SMILES for N-octadecyl-2-octylicosanamide is CCCCCCCCCCCCCCCCCCNC(=O)C(CCCCCCCC)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-octadecyl-2-octylicosanamide?
The InChIKey is IEPPHAJVYMOECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H93NO/c1-4-7-10-13-16-18-20-22-24-26-28-30-32-34-37-40-43-45(42-39-36-15-12-9-6-3)46(48)47-44-41-38-35-33-31-29-27-25-23-21-19-17-14-11-8-5-2/h45H,4-44H2,1-3H3,(H,47,48).
What are the key properties of N-octadecyl-2-octylicosanamide?
N-octadecyl-2-octylicosanamide has a molecular weight of 676.26 g/mol, XLogP of 16.38, 42 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-octadecyl-2-octylicosanamide is sourced from PubChem (CID 154636535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).