4-(methylamino)benzoic acid;trioctylphosphane

C32H60NO2P — CID 174875607

IUPAC4-(methylamino)benzoic acid;trioctylphosphane
SMILESCCCCCCCCP(CCCCCCCC)CCCCCCCC.CNc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H51P.C8H9NO2/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;1-9-7-4-2-6(3-5-7)8(10)11/h4-24H2,1-3H3;2-5,9H,1H3,(H,10,11)
InChIKeyJOBUMTIZLXUYAB-UHFFFAOYSA-N
MW521.81 g/mol
LogP10.98
Rot. Bonds23

About 4-(methylamino)benzoic acid;trioctylphosphane

4-(methylamino)benzoic acid;trioctylphosphane (PubChem CID 174875607) has the molecular formula C32H60NO2P and a molecular weight of 521.81 g/mol. Its IUPAC name is 4-(methylamino)benzoic acid;trioctylphosphane.

Molecular Properties

Compound Name4-(methylamino)benzoic acid;trioctylphosphane
PubChem CID174875607
Molecular FormulaC32H60NO2P
Molecular Weight521.81 g/mol
Exact Mass521.44
IUPAC Name4-(methylamino)benzoic acid;trioctylphosphane
SMILESCCCCCCCCP(CCCCCCCC)CCCCCCCC.CNc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H51P.C8H9NO2/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;1-9-7-4-2-6(3-5-7)8(10)11/h4-24H2,1-3H3;2-5,9H,1H3,(H,10,11)
InChIKeyJOBUMTIZLXUYAB-UHFFFAOYSA-N
XLogP10.98
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.81
LogP ≤ 510.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

carbonic acid;trioctylphosphane
CID 174362126
hexadecane;4-hydroxybenzoic acid
CID 66671223
4-(1-carboxypentadecylamino)benzoic acid
CID 57200267
CID 131885807
CID 131885807
4-[[(E)-tetradec-4-enyl]amino]benzoic acid
CID 23334187
4-[[4-(octadecylamino)phenyl]diazenyl]benzoic acid
CID 3321705
4-(2-ethyldodecylamino)benzoic acid
CID 23457812
benzoic acid;hexan-1-ol
CID 163447913
benzoic acid;hexan-1-ol
CID 175334621
benzoic acid;tridecan-1-ol
CID 67710151
4-[1-(4-carboxyphenyl)octyl]benzoic acid
CID 22642355
4-[(1-pentylcyclopropyl)amino]benzoic acid
CID 23338266

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)benzoic acid;trioctylphosphane?
The IUPAC name of 4-(methylamino)benzoic acid;trioctylphosphane (CID 174875607) is 4-(methylamino)benzoic acid;trioctylphosphane.
What is the SMILES notation for 4-(methylamino)benzoic acid;trioctylphosphane?
The canonical SMILES for 4-(methylamino)benzoic acid;trioctylphosphane is CCCCCCCCP(CCCCCCCC)CCCCCCCC.CNc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(methylamino)benzoic acid;trioctylphosphane?
The InChIKey is JOBUMTIZLXUYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51P.C8H9NO2/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;1-9-7-4-2-6(3-5-7)8(10)11/h4-24H2,1-3H3;2-5,9H,1H3,(H,10,11).
What are the key properties of 4-(methylamino)benzoic acid;trioctylphosphane?
4-(methylamino)benzoic acid;trioctylphosphane has a molecular weight of 521.81 g/mol, XLogP of 10.98, 23 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)benzoic acid;trioctylphosphane is sourced from PubChem (CID 174875607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).