4-(11-imidazol-1-ylundecylamino)benzoic acid;hydrochloride

C21H32ClN3O2 — CID 45266015

IUPAC4-(11-imidazol-1-ylundecylamino)benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(NCCCCCCCCCCCn2ccnc2)cc1
InChIInChI=1S/C21H31N3O2.ClH/c25-21(26)19-10-12-20(13-11-19)23-14-8-6-4-2-1-3-5-7-9-16-24-17-15-22-18-24;/h10-13,15,17-18,23H,1-9,14,16H2,(H,25,26);1H
InChIKeyLBHNGWNMNCRGRM-UHFFFAOYSA-N
MW393.96 g/mol
LogP5.63
Rot. Bonds14

About 4-(11-imidazol-1-ylundecylamino)benzoic acid;hydrochloride

4-(11-imidazol-1-ylundecylamino)benzoic acid;hydrochloride (PubChem CID 45266015) has the molecular formula C21H32ClN3O2 and a molecular weight of 393.96 g/mol. Its IUPAC name is 4-(11-imidazol-1-ylundecylamino)benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-(11-imidazol-1-ylundecylamino)benzoic acid;hydrochloride
PubChem CID45266015
Molecular FormulaC21H32ClN3O2
Molecular Weight393.96 g/mol
Exact Mass393.22
IUPAC Name4-(11-imidazol-1-ylundecylamino)benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(NCCCCCCCCCCCn2ccnc2)cc1
InChIInChI=1S/C21H31N3O2.ClH/c25-21(26)19-10-12-20(13-11-19)23-14-8-6-4-2-1-3-5-7-9-16-24-17-15-22-18-24;/h10-13,15,17-18,23H,1-9,14,16H2,(H,25,26);1H
InChIKeyLBHNGWNMNCRGRM-UHFFFAOYSA-N
XLogP5.63
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.96
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(11-imidazol-1-ylundecylamino)benzoic acid;hydrochloride?
The IUPAC name of 4-(11-imidazol-1-ylundecylamino)benzoic acid;hydrochloride (CID 45266015) is 4-(11-imidazol-1-ylundecylamino)benzoic acid;hydrochloride.
What is the SMILES notation for 4-(11-imidazol-1-ylundecylamino)benzoic acid;hydrochloride?
The canonical SMILES for 4-(11-imidazol-1-ylundecylamino)benzoic acid;hydrochloride is Cl.O=C(O)c1ccc(NCCCCCCCCCCCn2ccnc2)cc1.
What is the InChIKey of 4-(11-imidazol-1-ylundecylamino)benzoic acid;hydrochloride?
The InChIKey is LBHNGWNMNCRGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2.ClH/c25-21(26)19-10-12-20(13-11-19)23-14-8-6-4-2-1-3-5-7-9-16-24-17-15-22-18-24;/h10-13,15,17-18,23H,1-9,14,16H2,(H,25,26);1H.
What are the key properties of 4-(11-imidazol-1-ylundecylamino)benzoic acid;hydrochloride?
4-(11-imidazol-1-ylundecylamino)benzoic acid;hydrochloride has a molecular weight of 393.96 g/mol, XLogP of 5.63, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(11-imidazol-1-ylundecylamino)benzoic acid;hydrochloride is sourced from PubChem (CID 45266015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).