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

C34H40N10O4 — CID 139050442

IUPACdecanedioic acid;bis(3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine)
SMILESO=C(O)CCCCCCCCC(=O)O.c1cncc(Cn2ccnc2-c2ncc[nH]2)c1.c1cncc(Cn2ccnc2-c2ncc[nH]2)c1
InChIInChI=1S/2C12H11N5.C10H18O4/c2*1-2-10(8-13-3-1)9-17-7-6-16-12(17)11-14-4-5-15-11;11-9(12)7-5-3-1-2-4-6-8-10(13)14/h2*1-8H,9H2,(H,14,15);1-8H2,(H,11,12)(H,13,14)
InChIKeyPMQLBZCMCLWYAV-UHFFFAOYSA-N
MW652.76 g/mol
LogP5.71
Rot. Bonds15

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

decanedioic acid;bis(3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine) (PubChem CID 139050442) has the molecular formula C34H40N10O4 and a molecular weight of 652.76 g/mol. Its IUPAC name is decanedioic acid;bis(3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine).

Molecular Properties

Compound Namedecanedioic acid;bis(3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine)
PubChem CID139050442
Molecular FormulaC34H40N10O4
Molecular Weight652.76 g/mol
Exact Mass652.32
IUPAC Namedecanedioic acid;bis(3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine)
SMILESO=C(O)CCCCCCCCC(=O)O.c1cncc(Cn2ccnc2-c2ncc[nH]2)c1.c1cncc(Cn2ccnc2-c2ncc[nH]2)c1
InChIInChI=1S/2C12H11N5.C10H18O4/c2*1-2-10(8-13-3-1)9-17-7-6-16-12(17)11-14-4-5-15-11;11-9(12)7-5-3-1-2-4-6-8-10(13)14/h2*1-8H,9H2,(H,14,15);1-8H2,(H,11,12)(H,13,14)
InChIKeyPMQLBZCMCLWYAV-UHFFFAOYSA-N
XLogP5.71
TPSA193.38 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.76
LogP ≤ 55.71
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

methyl N-[(1R)-2-[(2S)-2-[5-[6-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridyl]-3-pyridyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenyl-ethyl]carbamate
CID 49773235
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)4-COOH
CID 139050440
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-3 1,1'-di[(2-pyridyl)methyl]-2,2'-biimidazole, HOOC-(CH2)6-COOH
CID 139176955

Frequently Asked Questions

What is the IUPAC name of decanedioic acid;bis(3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine)?
The IUPAC name of decanedioic acid;bis(3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine) (CID 139050442) is decanedioic acid;bis(3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine).
What is the SMILES notation for decanedioic acid;bis(3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine)?
The canonical SMILES for decanedioic acid;bis(3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine) is O=C(O)CCCCCCCCC(=O)O.c1cncc(Cn2ccnc2-c2ncc[nH]2)c1.c1cncc(Cn2ccnc2-c2ncc[nH]2)c1.
What is the InChIKey of decanedioic acid;bis(3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine)?
The InChIKey is PMQLBZCMCLWYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H11N5.C10H18O4/c2*1-2-10(8-13-3-1)9-17-7-6-16-12(17)11-14-4-5-15-11;11-9(12)7-5-3-1-2-4-6-8-10(13)14/h2*1-8H,9H2,(H,14,15);1-8H2,(H,11,12)(H,13,14).
What are the key properties of decanedioic acid;bis(3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine)?
decanedioic acid;bis(3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine) has a molecular weight of 652.76 g/mol, XLogP of 5.71, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for decanedioic acid;bis(3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine) is sourced from PubChem (CID 139050442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).