hexanedioic acid;bis(3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine)

C30H32N10O4 — CID 139050440

IUPAChexanedioic acid;bis(3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine)
SMILESO=C(O)CCCCC(=O)O.c1cncc(Cn2ccnc2-c2ncc[nH]2)c1.c1cncc(Cn2ccnc2-c2ncc[nH]2)c1
InChIInChI=1S/2C12H11N5.C6H10O4/c2*1-2-10(8-13-3-1)9-17-7-6-16-12(17)11-14-4-5-15-11;7-5(8)3-1-2-4-6(9)10/h2*1-8H,9H2,(H,14,15);1-4H2,(H,7,8)(H,9,10)
InChIKeyXIRMRQFGKPXHDB-UHFFFAOYSA-N
MW596.65 g/mol
LogP4.15
Rot. Bonds11

About hexanedioic acid;bis(3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine)

hexanedioic acid;bis(3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine) (PubChem CID 139050440) has the molecular formula C30H32N10O4 and a molecular weight of 596.65 g/mol. Its IUPAC name is hexanedioic acid;bis(3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine).

Molecular Properties

Compound Namehexanedioic acid;bis(3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine)
PubChem CID139050440
Molecular FormulaC30H32N10O4
Molecular Weight596.65 g/mol
Exact Mass596.26
IUPAC Namehexanedioic acid;bis(3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine)
SMILESO=C(O)CCCCC(=O)O.c1cncc(Cn2ccnc2-c2ncc[nH]2)c1.c1cncc(Cn2ccnc2-c2ncc[nH]2)c1
InChIInChI=1S/2C12H11N5.C6H10O4/c2*1-2-10(8-13-3-1)9-17-7-6-16-12(17)11-14-4-5-15-11;7-5(8)3-1-2-4-6(9)10/h2*1-8H,9H2,(H,14,15);1-4H2,(H,7,8)(H,9,10)
InChIKeyXIRMRQFGKPXHDB-UHFFFAOYSA-N
XLogP4.15
TPSA193.38 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.65
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

hexanedioic acid;4-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine
CID 139050430
CG-P1-A1-HBD1 N-(2-pyridylmethyl)-2,2-biimidazole, HOOC-(CH2)2-COOH
CID 139050433
8-hydroxy-8-oxooctanoate;2-[[2-(1H-imidazol-2-yl)-1H-imidazol-3-ium-3-yl]methyl]pyridine
CID 139050436
benzoic acid;3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine
CID 139050438
dodecanedioic acid;bis(2-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine)
CID 139050439
CG-P2-A2-HBD2 [N-(3-pyridylmethyl)-2,2-biimidazole]2, HOOC-(CH2)8-COOH
CID 139050442
CG-P2-A3-HBD1 N-(4-pyridylmethyl)-2,2-biimidazole, HOOC-(CH2)2-COOH
CID 139050444
TW-2B-20 1,1'-di[(4-pyridyl)methyl]-2,2'-biimidazole, HOOC-(CH2)4-COOH
CID 139176948
TW-2B-21 1,1'-di[(4-pyridyl)methyl]-2,2'-biimidazole, HOOC-(CH2)6-COOH
CID 139176949
TW-2B-22 1,1'-di[(3-pyridyl)methyl]-2,2'-biimidazole, HOOCH-(CH2)8-COOH
CID 139176950
TW-2B-23 1,1'-di[(4-pyridyl)methyl]-2,2'-biimidazole, HOOC-(CH2)10-COOH
CID 139176951
TW-2B-25-SE 1,1'-di[(4-pyridyl)methyl]-2,2'-biimidazole, (HOOC-(CH2)3-COOH)2
CID 139176953

Frequently Asked Questions

What is the IUPAC name of hexanedioic acid;bis(3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine)?
The IUPAC name of hexanedioic acid;bis(3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine) (CID 139050440) is hexanedioic acid;bis(3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine).
What is the SMILES notation for hexanedioic acid;bis(3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine)?
The canonical SMILES for hexanedioic acid;bis(3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine) is O=C(O)CCCCC(=O)O.c1cncc(Cn2ccnc2-c2ncc[nH]2)c1.c1cncc(Cn2ccnc2-c2ncc[nH]2)c1.
What is the InChIKey of hexanedioic acid;bis(3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine)?
The InChIKey is XIRMRQFGKPXHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H11N5.C6H10O4/c2*1-2-10(8-13-3-1)9-17-7-6-16-12(17)11-14-4-5-15-11;7-5(8)3-1-2-4-6(9)10/h2*1-8H,9H2,(H,14,15);1-4H2,(H,7,8)(H,9,10).
What are the key properties of hexanedioic acid;bis(3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine)?
hexanedioic acid;bis(3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine) has a molecular weight of 596.65 g/mol, XLogP of 4.15, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for hexanedioic acid;bis(3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine) is sourced from PubChem (CID 139050440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).