benzoic acid;N,N-dioctyloctan-1-amine

C31H57NO2 — CID 68632101

IUPACbenzoic acid;N,N-dioctyloctan-1-amine
SMILESCCCCCCCCN(CCCCCCCC)CCCCCCCC.O=C(O)c1ccccc1
InChIInChI=1S/C24H51N.C7H6O2/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;8-7(9)6-4-2-1-3-5-6/h4-24H2,1-3H3;1-5H,(H,8,9)
InChIKeySQIXVFSRCKMXLD-UHFFFAOYSA-N
MW475.80 g/mol
LogP9.75
Rot. Bonds22

About benzoic acid;N,N-dioctyloctan-1-amine

benzoic acid;N,N-dioctyloctan-1-amine (PubChem CID 68632101) has the molecular formula C31H57NO2 and a molecular weight of 475.80 g/mol. Its IUPAC name is benzoic acid;N,N-dioctyloctan-1-amine.

Molecular Properties

Compound Namebenzoic acid;N,N-dioctyloctan-1-amine
PubChem CID68632101
Molecular FormulaC31H57NO2
Molecular Weight475.80 g/mol
Exact Mass475.44
IUPAC Namebenzoic acid;N,N-dioctyloctan-1-amine
SMILESCCCCCCCCN(CCCCCCCC)CCCCCCCC.O=C(O)c1ccccc1
InChIInChI=1S/C24H51N.C7H6O2/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;8-7(9)6-4-2-1-3-5-6/h4-24H2,1-3H3;1-5H,(H,8,9)
InChIKeySQIXVFSRCKMXLD-UHFFFAOYSA-N
XLogP9.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.80
LogP ≤ 59.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzoic acid;bis(N,N-dimethyldodecan-1-amine);hydrochloride
CID 175115715
benzoic acid;hexan-1-ol
CID 163447913
benzoic acid;hexan-1-ol
CID 175334621
benzoic acid;tridecan-1-ol
CID 67710151
benzoic acid;tetradecylphosphane
CID 175118977
N,N-dimethylhexan-1-amine;1,2-diphenylethane-1,2-dione
CID 69012000
benzoic acid;dibutylcarbamic acid
CID 160812669
benzoic acid;octan-2-one
CID 174815510
3-(dibutylamino)-1-phenylpropan-1-one
CID 62614247
benzoic acid;1-pentoxypentane
CID 70815519
acetic acid;N,N-didodecyldodecan-1-amine
CID 173289762
sodium;benzoic acid;octan-1-one
CID 174690218

Frequently Asked Questions

What is the IUPAC name of benzoic acid;N,N-dioctyloctan-1-amine?
The IUPAC name of benzoic acid;N,N-dioctyloctan-1-amine (CID 68632101) is benzoic acid;N,N-dioctyloctan-1-amine.
What is the SMILES notation for benzoic acid;N,N-dioctyloctan-1-amine?
The canonical SMILES for benzoic acid;N,N-dioctyloctan-1-amine is CCCCCCCCN(CCCCCCCC)CCCCCCCC.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;N,N-dioctyloctan-1-amine?
The InChIKey is SQIXVFSRCKMXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51N.C7H6O2/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;8-7(9)6-4-2-1-3-5-6/h4-24H2,1-3H3;1-5H,(H,8,9).
What are the key properties of benzoic acid;N,N-dioctyloctan-1-amine?
benzoic acid;N,N-dioctyloctan-1-amine has a molecular weight of 475.80 g/mol, XLogP of 9.75, 22 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;N,N-dioctyloctan-1-amine is sourced from PubChem (CID 68632101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).