9,10-dioctylhenicosan-1-amine

C37H77N — CID 123803716

IUPAC9,10-dioctylhenicosan-1-amine
SMILESCCCCCCCCCCCC(CCCCCCCC)C(CCCCCCCC)CCCCCCCCN
InChIInChI=1S/C37H77N/c1-4-7-10-13-16-17-18-23-28-33-36(31-26-21-14-11-8-5-2)37(32-27-22-15-12-9-6-3)34-29-24-19-20-25-30-35-38/h36-37H,4-35,38H2,1-3H3
InChIKeyKXYNIHFLPGMLEI-UHFFFAOYSA-N
MW536.03 g/mol
LogP13.33
Rot. Bonds33

About 9,10-dioctylhenicosan-1-amine

9,10-dioctylhenicosan-1-amine (PubChem CID 123803716) has the molecular formula C37H77N and a molecular weight of 536.03 g/mol. Its IUPAC name is 9,10-dioctylhenicosan-1-amine.

Molecular Properties

Compound Name9,10-dioctylhenicosan-1-amine
PubChem CID123803716
Molecular FormulaC37H77N
Molecular Weight536.03 g/mol
Exact Mass535.61
IUPAC Name9,10-dioctylhenicosan-1-amine
SMILESCCCCCCCCCCCC(CCCCCCCC)C(CCCCCCCC)CCCCCCCCN
InChIInChI=1S/C37H77N/c1-4-7-10-13-16-17-18-23-28-33-36(31-26-21-14-11-8-5-2)37(32-27-22-15-12-9-6-3)34-29-24-19-20-25-30-35-38/h36-37H,4-35,38H2,1-3H3
InChIKeyKXYNIHFLPGMLEI-UHFFFAOYSA-N
XLogP13.33
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds33
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.03
LogP ≤ 513.33
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

9,10-dioctylhexacosane
CID 21470284
7,8-dihexylicosane
CID 21490611
9-nonylheptacosane-1,10-diamine;dihydrofluoride
CID 174769166
nonadecane-1,13-diamine
CID 102135569
undecane-1,6-diamine
CID 18419788
octadecane-1,5-diamine
CID 154229011
5-hexyldodecan-1-amine
CID 129015386
8,9-dibutylhexadecane
CID 530025
tridecan-1-amine;undecan-1-amine
CID 23045943
butane-1,4-diamine;hexan-1-amine
CID 162097736
decan-1-amine;hexan-1-amine
CID 162216125
hexacosan-1-amine
CID 14550481

Frequently Asked Questions

What is the IUPAC name of 9,10-dioctylhenicosan-1-amine?
The IUPAC name of 9,10-dioctylhenicosan-1-amine (CID 123803716) is 9,10-dioctylhenicosan-1-amine.
What is the SMILES notation for 9,10-dioctylhenicosan-1-amine?
The canonical SMILES for 9,10-dioctylhenicosan-1-amine is CCCCCCCCCCCC(CCCCCCCC)C(CCCCCCCC)CCCCCCCCN.
What is the InChIKey of 9,10-dioctylhenicosan-1-amine?
The InChIKey is KXYNIHFLPGMLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H77N/c1-4-7-10-13-16-17-18-23-28-33-36(31-26-21-14-11-8-5-2)37(32-27-22-15-12-9-6-3)34-29-24-19-20-25-30-35-38/h36-37H,4-35,38H2,1-3H3.
What are the key properties of 9,10-dioctylhenicosan-1-amine?
9,10-dioctylhenicosan-1-amine has a molecular weight of 536.03 g/mol, XLogP of 13.33, 33 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dioctylhenicosan-1-amine is sourced from PubChem (CID 123803716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).