8,9-diheptylhenicosan-8-amine;hydrochloride

C35H74ClN — CID 173157865

IUPAC8,9-diheptylhenicosan-8-amine;hydrochloride
SMILESCCCCCCCCCCCCC(CCCCCCC)C(N)(CCCCCCC)CCCCCCC.Cl
InChIInChI=1S/C35H73N.ClH/c1-5-9-13-17-18-19-20-21-23-27-31-34(30-26-22-14-10-6-2)35(36,32-28-24-15-11-7-3)33-29-25-16-12-8-4;/h34H,5-33,36H2,1-4H3;1H
InChIKeyOOSCKIYFHBIPRO-UHFFFAOYSA-N
MW544.44 g/mol
LogP13.11
Rot. Bonds30

About 8,9-diheptylhenicosan-8-amine;hydrochloride

8,9-diheptylhenicosan-8-amine;hydrochloride (PubChem CID 173157865) has the molecular formula C35H74ClN and a molecular weight of 544.44 g/mol. Its IUPAC name is 8,9-diheptylhenicosan-8-amine;hydrochloride.

Molecular Properties

Compound Name8,9-diheptylhenicosan-8-amine;hydrochloride
PubChem CID173157865
Molecular FormulaC35H74ClN
Molecular Weight544.44 g/mol
Exact Mass543.55
IUPAC Name8,9-diheptylhenicosan-8-amine;hydrochloride
SMILESCCCCCCCCCCCCC(CCCCCCC)C(N)(CCCCCCC)CCCCCCC.Cl
InChIInChI=1S/C35H73N.ClH/c1-5-9-13-17-18-19-20-21-23-27-31-34(30-26-22-14-10-6-2)35(36,32-28-24-15-11-7-3)33-29-25-16-12-8-4;/h34H,5-33,36H2,1-4H3;1H
InChIKeyOOSCKIYFHBIPRO-UHFFFAOYSA-N
XLogP13.11
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds30
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.44
LogP ≤ 513.11
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
9-octyl-10-pentyloctadecan-9-amine
CID 87446758
8,9-diheptyltricosan-8-amine;hydrobromide
CID 173158343
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 8,9-diheptylhenicosan-8-amine;hydrochloride?
The IUPAC name of 8,9-diheptylhenicosan-8-amine;hydrochloride (CID 173157865) is 8,9-diheptylhenicosan-8-amine;hydrochloride.
What is the SMILES notation for 8,9-diheptylhenicosan-8-amine;hydrochloride?
The canonical SMILES for 8,9-diheptylhenicosan-8-amine;hydrochloride is CCCCCCCCCCCCC(CCCCCCC)C(N)(CCCCCCC)CCCCCCC.Cl.
What is the InChIKey of 8,9-diheptylhenicosan-8-amine;hydrochloride?
The InChIKey is OOSCKIYFHBIPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H73N.ClH/c1-5-9-13-17-18-19-20-21-23-27-31-34(30-26-22-14-10-6-2)35(36,32-28-24-15-11-7-3)33-29-25-16-12-8-4;/h34H,5-33,36H2,1-4H3;1H.
What are the key properties of 8,9-diheptylhenicosan-8-amine;hydrochloride?
8,9-diheptylhenicosan-8-amine;hydrochloride has a molecular weight of 544.44 g/mol, XLogP of 13.11, 30 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-diheptylhenicosan-8-amine;hydrochloride is sourced from PubChem (CID 173157865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).