octadecanoic acid;N-propan-2-ylpentadecan-1-amine

C36H75NO2 — CID 174971030

IUPACoctadecanoic acid;N-propan-2-ylpentadecan-1-amine
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCNC(C)C
InChIInChI=1S/C18H39N.C18H36O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-18(2)3;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h18-19H,4-17H2,1-3H3;2-17H2,1H3,(H,19,20)
InChIKeyXOQRKKIHABXWGA-UHFFFAOYSA-N
MW554.00 g/mol
LogP12.41
Rot. Bonds31

About octadecanoic acid;N-propan-2-ylpentadecan-1-amine

octadecanoic acid;N-propan-2-ylpentadecan-1-amine (PubChem CID 174971030) has the molecular formula C36H75NO2 and a molecular weight of 554.00 g/mol. Its IUPAC name is octadecanoic acid;N-propan-2-ylpentadecan-1-amine.

Molecular Properties

Compound Nameoctadecanoic acid;N-propan-2-ylpentadecan-1-amine
PubChem CID174971030
Molecular FormulaC36H75NO2
Molecular Weight554.00 g/mol
Exact Mass553.58
IUPAC Nameoctadecanoic acid;N-propan-2-ylpentadecan-1-amine
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCNC(C)C
InChIInChI=1S/C18H39N.C18H36O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-18(2)3;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h18-19H,4-17H2,1-3H3;2-17H2,1H3,(H,19,20)
InChIKeyXOQRKKIHABXWGA-UHFFFAOYSA-N
XLogP12.41
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.00
LogP ≤ 512.41
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

6-(1-hydroxydecylamino)hexanoic acid
CID 57248490
6-(1-hydroxyoctylamino)hexanoic acid
CID 57164493
molecular hydrogen;N-propan-2-ylnonan-1-amine
CID 166461486
N-propan-2-ylicosan-1-amine
CID 87246132
CID 57488644
CID 57488644
molecular hydrogen;N-pentyl-5-(propan-2-ylamino)pentanamide
CID 166554721
formaldehyde;methanol;18-(pentylamino)nonadecanoic acid
CID 145026869
12-(pentylamino)dodecanoic acid
CID 57245176
6-(hentetracontylamino)hexanoic acid
CID 146291055
6-(hexylamino)hexanoic acid
CID 18001086
decanedioic acid;N-hexylhexan-1-amine
CID 88745136
5-(nonylamino)pentanoic acid
CID 134497749

Frequently Asked Questions

What is the IUPAC name of octadecanoic acid;N-propan-2-ylpentadecan-1-amine?
The IUPAC name of octadecanoic acid;N-propan-2-ylpentadecan-1-amine (CID 174971030) is octadecanoic acid;N-propan-2-ylpentadecan-1-amine.
What is the SMILES notation for octadecanoic acid;N-propan-2-ylpentadecan-1-amine?
The canonical SMILES for octadecanoic acid;N-propan-2-ylpentadecan-1-amine is CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCNC(C)C.
What is the InChIKey of octadecanoic acid;N-propan-2-ylpentadecan-1-amine?
The InChIKey is XOQRKKIHABXWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N.C18H36O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-18(2)3;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h18-19H,4-17H2,1-3H3;2-17H2,1H3,(H,19,20).
What are the key properties of octadecanoic acid;N-propan-2-ylpentadecan-1-amine?
octadecanoic acid;N-propan-2-ylpentadecan-1-amine has a molecular weight of 554.00 g/mol, XLogP of 12.41, 31 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octadecanoic acid;N-propan-2-ylpentadecan-1-amine is sourced from PubChem (CID 174971030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).