2-methyloctanamide;9-octylheptadecan-9-amine

C34H72N2O — CID 175322603

IUPAC2-methyloctanamide;9-octylheptadecan-9-amine
SMILESCCCCCCC(C)C(N)=O.CCCCCCCCC(N)(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C25H53N.C9H19NO/c1-4-7-10-13-16-19-22-25(26,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-3-4-5-6-7-8(2)9(10)11/h4-24,26H2,1-3H3;8H,3-7H2,1-2H3,(H2,10,11)
InChIKeyPJRJTHBXOFAHAW-UHFFFAOYSA-N
MW524.96 g/mol
LogP11.01
Rot. Bonds27

About 2-methyloctanamide;9-octylheptadecan-9-amine

2-methyloctanamide;9-octylheptadecan-9-amine (PubChem CID 175322603) has the molecular formula C34H72N2O and a molecular weight of 524.96 g/mol. Its IUPAC name is 2-methyloctanamide;9-octylheptadecan-9-amine.

Molecular Properties

Compound Name2-methyloctanamide;9-octylheptadecan-9-amine
PubChem CID175322603
Molecular FormulaC34H72N2O
Molecular Weight524.96 g/mol
Exact Mass524.56
IUPAC Name2-methyloctanamide;9-octylheptadecan-9-amine
SMILESCCCCCCC(C)C(N)=O.CCCCCCCCC(N)(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C25H53N.C9H19NO/c1-4-7-10-13-16-19-22-25(26,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-3-4-5-6-7-8(2)9(10)11/h4-24,26H2,1-3H3;8H,3-7H2,1-2H3,(H2,10,11)
InChIKeyPJRJTHBXOFAHAW-UHFFFAOYSA-N
XLogP11.01
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.96
LogP ≤ 511.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sodium;hydride;2-methyloctanamide
CID 174470127
2-methylheptanamide;2-methylhexanamide
CID 160718848
2-methylhexanamide
CID 2828737
(E)-2-methyloctadec-9-enamide
CID 19371032
2-methylicosa-11,14-dienamide
CID 175746328
11-decylhenicosan-11-amine
CID 19847882
7-hexylpentadecan-7-amine;hydrochloride
CID 173241489
10-nonylnonadecan-10-amine;hydroiodide
CID 173404185
5-butylhexadecan-5-amine
CID 22244897
12-undecyltricosan-12-amine;hydrate
CID 173445536
9-heptylheptadecan-9-amine;hydrochloride
CID 173435584
15-tetradecylnonacosan-15-amine;hydrochloride
CID 173325035

Frequently Asked Questions

What is the IUPAC name of 2-methyloctanamide;9-octylheptadecan-9-amine?
The IUPAC name of 2-methyloctanamide;9-octylheptadecan-9-amine (CID 175322603) is 2-methyloctanamide;9-octylheptadecan-9-amine.
What is the SMILES notation for 2-methyloctanamide;9-octylheptadecan-9-amine?
The canonical SMILES for 2-methyloctanamide;9-octylheptadecan-9-amine is CCCCCCC(C)C(N)=O.CCCCCCCCC(N)(CCCCCCCC)CCCCCCCC.
What is the InChIKey of 2-methyloctanamide;9-octylheptadecan-9-amine?
The InChIKey is PJRJTHBXOFAHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H53N.C9H19NO/c1-4-7-10-13-16-19-22-25(26,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-3-4-5-6-7-8(2)9(10)11/h4-24,26H2,1-3H3;8H,3-7H2,1-2H3,(H2,10,11).
What are the key properties of 2-methyloctanamide;9-octylheptadecan-9-amine?
2-methyloctanamide;9-octylheptadecan-9-amine has a molecular weight of 524.96 g/mol, XLogP of 11.01, 27 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyloctanamide;9-octylheptadecan-9-amine is sourced from PubChem (CID 175322603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).