2-(6-imidazol-1-ylhexyl)propanedioic acid;hydrochloride

C12H19ClN2O4 — CID 12870541

IUPAC2-(6-imidazol-1-ylhexyl)propanedioic acid;hydrochloride
SMILESCl.O=C(O)C(CCCCCCn1ccnc1)C(=O)O
InChIInChI=1S/C12H18N2O4.ClH/c15-11(16)10(12(17)18)5-3-1-2-4-7-14-8-6-13-9-14;/h6,8-10H,1-5,7H2,(H,15,16)(H,17,18);1H
InChIKeyRYLQBNSYDNIPLF-UHFFFAOYSA-N
MW290.75 g/mol
LogP2.04
Rot. Bonds9

About 2-(6-imidazol-1-ylhexyl)propanedioic acid;hydrochloride

2-(6-imidazol-1-ylhexyl)propanedioic acid;hydrochloride (PubChem CID 12870541) has the molecular formula C12H19ClN2O4 and a molecular weight of 290.75 g/mol. Its IUPAC name is 2-(6-imidazol-1-ylhexyl)propanedioic acid;hydrochloride.

Molecular Properties

Compound Name2-(6-imidazol-1-ylhexyl)propanedioic acid;hydrochloride
PubChem CID12870541
Molecular FormulaC12H19ClN2O4
Molecular Weight290.75 g/mol
Exact Mass290.10
IUPAC Name2-(6-imidazol-1-ylhexyl)propanedioic acid;hydrochloride
SMILESCl.O=C(O)C(CCCCCCn1ccnc1)C(=O)O
InChIInChI=1S/C12H18N2O4.ClH/c15-11(16)10(12(17)18)5-3-1-2-4-7-14-8-6-13-9-14;/h6,8-10H,1-5,7H2,(H,15,16)(H,17,18);1H
InChIKeyRYLQBNSYDNIPLF-UHFFFAOYSA-N
XLogP2.04
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-imidazol-1-ylhexyl)propanedioic acid;hydrochloride?
The IUPAC name of 2-(6-imidazol-1-ylhexyl)propanedioic acid;hydrochloride (CID 12870541) is 2-(6-imidazol-1-ylhexyl)propanedioic acid;hydrochloride.
What is the SMILES notation for 2-(6-imidazol-1-ylhexyl)propanedioic acid;hydrochloride?
The canonical SMILES for 2-(6-imidazol-1-ylhexyl)propanedioic acid;hydrochloride is Cl.O=C(O)C(CCCCCCn1ccnc1)C(=O)O.
What is the InChIKey of 2-(6-imidazol-1-ylhexyl)propanedioic acid;hydrochloride?
The InChIKey is RYLQBNSYDNIPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4.ClH/c15-11(16)10(12(17)18)5-3-1-2-4-7-14-8-6-13-9-14;/h6,8-10H,1-5,7H2,(H,15,16)(H,17,18);1H.
What are the key properties of 2-(6-imidazol-1-ylhexyl)propanedioic acid;hydrochloride?
2-(6-imidazol-1-ylhexyl)propanedioic acid;hydrochloride has a molecular weight of 290.75 g/mol, XLogP of 2.04, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-imidazol-1-ylhexyl)propanedioic acid;hydrochloride is sourced from PubChem (CID 12870541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).