9-octyl-10-pentyloctadecan-9-amine

C31H65N — CID 87446758

IUPAC9-octyl-10-pentyloctadecan-9-amine
SMILESCCCCCCCCC(CCCCC)C(N)(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C31H65N/c1-5-9-13-16-19-23-27-30(26-22-12-8-4)31(32,28-24-20-17-14-10-6-2)29-25-21-18-15-11-7-3/h30H,5-29,32H2,1-4H3
InChIKeyZYPQCSMVOHRYHR-UHFFFAOYSA-N
MW451.87 g/mol
LogP11.13
Rot. Bonds26

About 9-octyl-10-pentyloctadecan-9-amine

9-octyl-10-pentyloctadecan-9-amine (PubChem CID 87446758) has the molecular formula C31H65N and a molecular weight of 451.87 g/mol. Its IUPAC name is 9-octyl-10-pentyloctadecan-9-amine.

Molecular Properties

Compound Name9-octyl-10-pentyloctadecan-9-amine
PubChem CID87446758
Molecular FormulaC31H65N
Molecular Weight451.87 g/mol
Exact Mass451.51
IUPAC Name9-octyl-10-pentyloctadecan-9-amine
SMILESCCCCCCCCC(CCCCC)C(N)(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C31H65N/c1-5-9-13-16-19-23-27-30(26-22-12-8-4)31(32,28-24-20-17-14-10-6-2)29-25-21-18-15-11-7-3/h30H,5-29,32H2,1-4H3
InChIKeyZYPQCSMVOHRYHR-UHFFFAOYSA-N
XLogP11.13
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds26
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.87
LogP ≤ 511.13
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

8,9-diheptylhenicosan-8-amine
CID 87777524
8,9-diheptyltricosan-8-amine;hydrobromide
CID 173158343
8,9-diheptylhenicosan-8-amine;hydrochloride
CID 173157865
7,8-dihexylicosan-7-amine;hydrobromide
CID 173041411
7,8-dihexylheptadecan-7-amine;hydrobromide
CID 173157793
8-heptyl-9-propylhexadecan-8-amine;hydroiodide
CID 173157540
5,6-dibutyldocosan-5-amine;hydrobromide
CID 173159826
5,6-dibutylicosan-5-amine;hydroiodide
CID 173158305
5,6-dibutylhexadecan-5-amine;hydroiodide
CID 173158056
5-butyl-6-propylheptadecan-5-amine
CID 22597070
4,5-dipropylpentadecan-4-amine;hydrobromide
CID 175052572
5-butyl-6-prop-2-enylhenicosan-5-amine;5-butyl-6-prop-2-enylicosan-5-amine
CID 87990081

Frequently Asked Questions

What is the IUPAC name of 9-octyl-10-pentyloctadecan-9-amine?
The IUPAC name of 9-octyl-10-pentyloctadecan-9-amine (CID 87446758) is 9-octyl-10-pentyloctadecan-9-amine.
What is the SMILES notation for 9-octyl-10-pentyloctadecan-9-amine?
The canonical SMILES for 9-octyl-10-pentyloctadecan-9-amine is CCCCCCCCC(CCCCC)C(N)(CCCCCCCC)CCCCCCCC.
What is the InChIKey of 9-octyl-10-pentyloctadecan-9-amine?
The InChIKey is ZYPQCSMVOHRYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H65N/c1-5-9-13-16-19-23-27-30(26-22-12-8-4)31(32,28-24-20-17-14-10-6-2)29-25-21-18-15-11-7-3/h30H,5-29,32H2,1-4H3.
What are the key properties of 9-octyl-10-pentyloctadecan-9-amine?
9-octyl-10-pentyloctadecan-9-amine has a molecular weight of 451.87 g/mol, XLogP of 11.13, 26 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-octyl-10-pentyloctadecan-9-amine is sourced from PubChem (CID 87446758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).