hexanedioic acid;4-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine

C18H21N5O4 — CID 139050430

IUPAChexanedioic acid;4-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine
SMILESO=C(O)CCCCC(=O)O.c1cc(Cn2ccnc2-c2ncc[nH]2)ccn1
InChIInChI=1S/C12H11N5.C6H10O4/c1-3-13-4-2-10(1)9-17-8-7-16-12(17)11-14-5-6-15-11;7-5(8)3-1-2-4-6(9)10/h1-8H,9H2,(H,14,15);1-4H2,(H,7,8)(H,9,10)
InChIKeyUCLMMCATZKQNBF-UHFFFAOYSA-N
MW371.40 g/mol
LogP2.43
Rot. Bonds8

About hexanedioic acid;4-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine

hexanedioic acid;4-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine (PubChem CID 139050430) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is hexanedioic acid;4-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine.

Molecular Properties

Compound Namehexanedioic acid;4-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine
PubChem CID139050430
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Namehexanedioic acid;4-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine
SMILESO=C(O)CCCCC(=O)O.c1cc(Cn2ccnc2-c2ncc[nH]2)ccn1
InChIInChI=1S/C12H11N5.C6H10O4/c1-3-13-4-2-10(1)9-17-8-7-16-12(17)11-14-5-6-15-11;7-5(8)3-1-2-4-6(9)10/h1-8H,9H2,(H,14,15);1-4H2,(H,7,8)(H,9,10)
InChIKeyUCLMMCATZKQNBF-UHFFFAOYSA-N
XLogP2.43
TPSA133.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 hexanedioic acid;4-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine?
The IUPAC name of hexanedioic acid;4-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine (CID 139050430) is hexanedioic acid;4-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine.
What is the SMILES notation for hexanedioic acid;4-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine?
The canonical SMILES for hexanedioic acid;4-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine is O=C(O)CCCCC(=O)O.c1cc(Cn2ccnc2-c2ncc[nH]2)ccn1.
What is the InChIKey of hexanedioic acid;4-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine?
The InChIKey is UCLMMCATZKQNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5.C6H10O4/c1-3-13-4-2-10(1)9-17-8-7-16-12(17)11-14-5-6-15-11;7-5(8)3-1-2-4-6(9)10/h1-8H,9H2,(H,14,15);1-4H2,(H,7,8)(H,9,10).
What are the key properties of hexanedioic acid;4-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine?
hexanedioic acid;4-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine has a molecular weight of 371.40 g/mol, XLogP of 2.43, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexanedioic acid;4-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine is sourced from PubChem (CID 139050430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).