3,5-bis(tridecanoylamino)benzoic acid

C33H56N2O4 — CID 142485960

IUPAC3,5-bis(tridecanoylamino)benzoic acid
SMILESCCCCCCCCCCCCC(=O)Nc1cc(NC(=O)CCCCCCCCCCCC)cc(C(=O)O)c1
InChIInChI=1S/C33H56N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-31(36)34-29-25-28(33(38)39)26-30(27-29)35-32(37)24-22-20-18-16-14-12-10-8-6-4-2/h25-27H,3-24H2,1-2H3,(H,34,36)(H,35,37)(H,38,39)
InChIKeyOBRCIKUHRVPRFY-UHFFFAOYSA-N
MW544.82 g/mol
LogP9.88
Rot. Bonds25

About 3,5-bis(tridecanoylamino)benzoic acid

3,5-bis(tridecanoylamino)benzoic acid (PubChem CID 142485960) has the molecular formula C33H56N2O4 and a molecular weight of 544.82 g/mol. Its IUPAC name is 3,5-bis(tridecanoylamino)benzoic acid.

Molecular Properties

Compound Name3,5-bis(tridecanoylamino)benzoic acid
PubChem CID142485960
Molecular FormulaC33H56N2O4
Molecular Weight544.82 g/mol
Exact Mass544.42
IUPAC Name3,5-bis(tridecanoylamino)benzoic acid
SMILESCCCCCCCCCCCCC(=O)Nc1cc(NC(=O)CCCCCCCCCCCC)cc(C(=O)O)c1
InChIInChI=1S/C33H56N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-31(36)34-29-25-28(33(38)39)26-30(27-29)35-32(37)24-22-20-18-16-14-12-10-8-6-4-2/h25-27H,3-24H2,1-2H3,(H,34,36)(H,35,37)(H,38,39)
InChIKeyOBRCIKUHRVPRFY-UHFFFAOYSA-N
XLogP9.88
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.82
LogP ≤ 59.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-bis(dodecanoylamino)benzoic acid
CID 3575091
5-(dodecanoylamino)benzene-1,3-dicarboxylic acid
CID 2832516
dimethyl 5-(undecanoylamino)benzene-1,3-dicarboxylate
CID 3567810
dimethyl 5-(nonanoylamino)benzene-1,3-dicarboxylate
CID 3527514
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
N-(3,5-dichlorophenyl)nonanamide
CID 3459184
N-phenylheptatetracontanamide
CID 150503307
N-phenylpentacosanamide
CID 19025260
N-(3,5-ditert-butyl-4-hydroxyphenyl)octanamide
CID 14988663
N,N'-bis(3,5-diacetylphenyl)octanediamide
CID 15541279
3-(heptanoylamino)benzamide
CID 54789184
5-(octadecylcarbamoylamino)benzene-1,3-dicarboxylic acid
CID 58559835

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(tridecanoylamino)benzoic acid?
The IUPAC name of 3,5-bis(tridecanoylamino)benzoic acid (CID 142485960) is 3,5-bis(tridecanoylamino)benzoic acid.
What is the SMILES notation for 3,5-bis(tridecanoylamino)benzoic acid?
The canonical SMILES for 3,5-bis(tridecanoylamino)benzoic acid is CCCCCCCCCCCCC(=O)Nc1cc(NC(=O)CCCCCCCCCCCC)cc(C(=O)O)c1.
What is the InChIKey of 3,5-bis(tridecanoylamino)benzoic acid?
The InChIKey is OBRCIKUHRVPRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-31(36)34-29-25-28(33(38)39)26-30(27-29)35-32(37)24-22-20-18-16-14-12-10-8-6-4-2/h25-27H,3-24H2,1-2H3,(H,34,36)(H,35,37)(H,38,39).
What are the key properties of 3,5-bis(tridecanoylamino)benzoic acid?
3,5-bis(tridecanoylamino)benzoic acid has a molecular weight of 544.82 g/mol, XLogP of 9.88, 25 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(tridecanoylamino)benzoic acid is sourced from PubChem (CID 142485960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).