7-imidazol-1-ylheptanoic acid;hydrochloride

C10H17ClN2O2 — CID 12870526

IUPAC7-imidazol-1-ylheptanoic acid;hydrochloride
SMILESCl.O=C(O)CCCCCCn1ccnc1
InChIInChI=1S/C10H16N2O2.ClH/c13-10(14)5-3-1-2-4-7-12-8-6-11-9-12;/h6,8-9H,1-5,7H2,(H,13,14);1H
InChIKeyVYDYFBLSMOGONY-UHFFFAOYSA-N
MW232.71 g/mol
LogP2.34
Rot. Bonds7

About 7-imidazol-1-ylheptanoic acid;hydrochloride

7-imidazol-1-ylheptanoic acid;hydrochloride (PubChem CID 12870526) has the molecular formula C10H17ClN2O2 and a molecular weight of 232.71 g/mol. Its IUPAC name is 7-imidazol-1-ylheptanoic acid;hydrochloride.

Molecular Properties

Compound Name7-imidazol-1-ylheptanoic acid;hydrochloride
PubChem CID12870526
Molecular FormulaC10H17ClN2O2
Molecular Weight232.71 g/mol
Exact Mass232.10
IUPAC Name7-imidazol-1-ylheptanoic acid;hydrochloride
SMILESCl.O=C(O)CCCCCCn1ccnc1
InChIInChI=1S/C10H16N2O2.ClH/c13-10(14)5-3-1-2-4-7-12-8-6-11-9-12;/h6,8-9H,1-5,7H2,(H,13,14);1H
InChIKeyVYDYFBLSMOGONY-UHFFFAOYSA-N
XLogP2.34
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.71
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 3055390
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CID 12870425
5-(1H-Imidazol-1-yl)pentanoic acid hydrochloride
CID 45259324
5-(1H-imidazol-1-yl)pentanoic acid
CID 12803313
8-Imidazol-1-yl-2-methyloctanoic acid;hydrochloride
CID 12870427
1-(6-Imidazol-1-ylhexyl)cyclohexane-1-carboxylic acid;hydrochloride
CID 12870429
1-(7-Carboxy-7-hydroxyheptyl)imidazole hydrochloride
CID 12870431
1-(7-Carboxy-7-hydroxymethylheptyl)imidazole hydrochloride
CID 12870433
8-Imidazol-1-yl-2,2-dimethyloctanoic acid;hydrochloride
CID 12870455
8-Imidazol-1-yloct-2-ynoic acid;hydrochloride
CID 12870461
8-Imidazol-1-yloct-6-ynoic acid;hydrochloride
CID 12870467

Frequently Asked Questions

What is the IUPAC name of 7-imidazol-1-ylheptanoic acid;hydrochloride?
The IUPAC name of 7-imidazol-1-ylheptanoic acid;hydrochloride (CID 12870526) is 7-imidazol-1-ylheptanoic acid;hydrochloride.
What is the SMILES notation for 7-imidazol-1-ylheptanoic acid;hydrochloride?
The canonical SMILES for 7-imidazol-1-ylheptanoic acid;hydrochloride is Cl.O=C(O)CCCCCCn1ccnc1.
What is the InChIKey of 7-imidazol-1-ylheptanoic acid;hydrochloride?
The InChIKey is VYDYFBLSMOGONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2.ClH/c13-10(14)5-3-1-2-4-7-12-8-6-11-9-12;/h6,8-9H,1-5,7H2,(H,13,14);1H.
What are the key properties of 7-imidazol-1-ylheptanoic acid;hydrochloride?
7-imidazol-1-ylheptanoic acid;hydrochloride has a molecular weight of 232.71 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-imidazol-1-ylheptanoic acid;hydrochloride is sourced from PubChem (CID 12870526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).