4-aminobenzoic acid;octadecanoic acid;titanium;dihydrate

C25H47NO6Ti — CID 88657157

IUPAC4-aminobenzoic acid;octadecanoic acid;titanium;dihydrate
SMILESCCCCCCCCCCCCCCCCCC(=O)O.Nc1ccc(C(=O)O)cc1.O.O.[Ti]
InChIInChI=1S/C18H36O2.C7H7NO2.2H2O.Ti/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;8-6-3-1-5(2-4-6)7(9)10;;;/h2-17H2,1H3,(H,19,20);1-4H,8H2,(H,9,10);2*1H2;
InChIKeyCHLIPTGNALBGBU-UHFFFAOYSA-N
MW505.52 g/mol
LogP5.65
Rot. Bonds17

About 4-aminobenzoic acid;octadecanoic acid;titanium;dihydrate

4-aminobenzoic acid;octadecanoic acid;titanium;dihydrate (PubChem CID 88657157) has the molecular formula C25H47NO6Ti and a molecular weight of 505.52 g/mol. Its IUPAC name is 4-aminobenzoic acid;octadecanoic acid;titanium;dihydrate.

Molecular Properties

Compound Name4-aminobenzoic acid;octadecanoic acid;titanium;dihydrate
PubChem CID88657157
Molecular FormulaC25H47NO6Ti
Molecular Weight505.52 g/mol
Exact Mass505.29
IUPAC Name4-aminobenzoic acid;octadecanoic acid;titanium;dihydrate
SMILESCCCCCCCCCCCCCCCCCC(=O)O.Nc1ccc(C(=O)O)cc1.O.O.[Ti]
InChIInChI=1S/C18H36O2.C7H7NO2.2H2O.Ti/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;8-6-3-1-5(2-4-6)7(9)10;;;/h2-17H2,1H3,(H,19,20);1-4H,8H2,(H,9,10);2*1H2;
InChIKeyCHLIPTGNALBGBU-UHFFFAOYSA-N
XLogP5.65
TPSA163.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.52
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 6335315
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Frequently Asked Questions

What is the IUPAC name of 4-aminobenzoic acid;octadecanoic acid;titanium;dihydrate?
The IUPAC name of 4-aminobenzoic acid;octadecanoic acid;titanium;dihydrate (CID 88657157) is 4-aminobenzoic acid;octadecanoic acid;titanium;dihydrate.
What is the SMILES notation for 4-aminobenzoic acid;octadecanoic acid;titanium;dihydrate?
The canonical SMILES for 4-aminobenzoic acid;octadecanoic acid;titanium;dihydrate is CCCCCCCCCCCCCCCCCC(=O)O.Nc1ccc(C(=O)O)cc1.O.O.[Ti].
What is the InChIKey of 4-aminobenzoic acid;octadecanoic acid;titanium;dihydrate?
The InChIKey is CHLIPTGNALBGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C7H7NO2.2H2O.Ti/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;8-6-3-1-5(2-4-6)7(9)10;;;/h2-17H2,1H3,(H,19,20);1-4H,8H2,(H,9,10);2*1H2;.
What are the key properties of 4-aminobenzoic acid;octadecanoic acid;titanium;dihydrate?
4-aminobenzoic acid;octadecanoic acid;titanium;dihydrate has a molecular weight of 505.52 g/mol, XLogP of 5.65, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzoic acid;octadecanoic acid;titanium;dihydrate is sourced from PubChem (CID 88657157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).