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

C32H34N10O8 — CID 139050433

IUPACbutanedioate;butanedioic acid;bis(2-[[2-(1H-imidazol-2-yl)-1H-imidazol-3-ium-3-yl]methyl]pyridine)
SMILESO=C(O)CCC(=O)O.O=C([O-])CCC(=O)[O-].c1ccc(C[n+]2cc[nH]c2-c2ncc[nH]2)nc1.c1ccc(C[n+]2cc[nH]c2-c2ncc[nH]2)nc1
InChIInChI=1S/2C12H11N5.2C4H6O4/c2*1-2-4-13-10(3-1)9-17-8-7-16-12(17)11-14-5-6-15-11;2*5-3(6)1-2-4(7)8/h2*1-8H,9H2,(H,14,15,16);2*1-2H2,(H,5,6)(H,7,8)
InChIKeyCRQMYTLTZXBXHU-UHFFFAOYSA-N
MW686.69 g/mol
LogP-0.53
Rot. Bonds12

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

butanedioate;butanedioic acid;bis(2-[[2-(1H-imidazol-2-yl)-1H-imidazol-3-ium-3-yl]methyl]pyridine) (PubChem CID 139050433) has the molecular formula C32H34N10O8 and a molecular weight of 686.69 g/mol. Its IUPAC name is butanedioate;butanedioic acid;bis(2-[[2-(1H-imidazol-2-yl)-1H-imidazol-3-ium-3-yl]methyl]pyridine).

Molecular Properties

Compound Namebutanedioate;butanedioic acid;bis(2-[[2-(1H-imidazol-2-yl)-1H-imidazol-3-ium-3-yl]methyl]pyridine)
PubChem CID139050433
Molecular FormulaC32H34N10O8
Molecular Weight686.69 g/mol
Exact Mass686.26
IUPAC Namebutanedioate;butanedioic acid;bis(2-[[2-(1H-imidazol-2-yl)-1H-imidazol-3-ium-3-yl]methyl]pyridine)
SMILESO=C(O)CCC(=O)O.O=C([O-])CCC(=O)[O-].c1ccc(C[n+]2cc[nH]c2-c2ncc[nH]2)nc1.c1ccc(C[n+]2cc[nH]c2-c2ncc[nH]2)nc1
InChIInChI=1S/2C12H11N5.2C4H6O4/c2*1-2-4-13-10(3-1)9-17-8-7-16-12(17)11-14-5-6-15-11;2*5-3(6)1-2-4(7)8/h2*1-8H,9H2,(H,14,15,16);2*1-2H2,(H,5,6)(H,7,8)
InChIKeyCRQMYTLTZXBXHU-UHFFFAOYSA-N
XLogP-0.53
TPSA277.34 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.69
LogP ≤ 5-0.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

8-hydroxy-8-oxooctanoate;2-[[2-(1H-imidazol-2-yl)-1H-imidazol-3-ium-3-yl]methyl]pyridine
CID 139050436
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
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-2 1,1'-di[(2-pyridyl)methyl]-2,2'-biimidazole, HOOC-(CH2)4-COOH
CID 139176954
TW-2B-8-C 1,1'-di[(2-pyridyl)methyl]-2,2'-biimidazole, [HOOC-(CH2)5-COOH]2
CID 139176958
tris((E)-but-2-enedioic acid);bis(N-(3-imidazol-1-ylpropyl)-6-methylpyridin-2-amine)
CID 67942161
2-amino-3-(1-methylimidazol-4-yl)propanoic acid;2-[aminomethyl(methyl)amino]acetic acid;2-[carboxymethyl(methyl)amino]acetic acid;1-(1H-imidazol-5-yl)-N-(1H-imidazol-5-ylmethyl)-N-methylmethanamine;2-[1H-imidazol-5-ylmethyl(methyl)amino]acetic acid;N'-[2-(methylamino)ethyl]ethane-1,2-diamine;2-[methyl(pyridin-2-ylmethyl)amino]acetic acid;N-methyl-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 158128244
2-(4,5-dihydro-1H-imidazol-2-yl)-4,5-dihydro-1H-imidazole;2-(4,5-dihydro-1H-imidazol-2-yl)pyridine;6-(4,5-dihydro-1H-imidazol-2-yl)-1H-pyrimidine-2,4-dione;2-(1H-imidazol-2-yl)-1H-imidazole;2-(1H-imidazol-2-yl)pyridine;6-(1H-imidazol-2-yl)-1H-pyrimidine-2,4-dione;2-(1,2,3,6-tetrahydropyrazin-5-yl)-1,4,5,6-tetrahydropyrimidine
CID 161459773
(2S)-2-[2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 101168568

Frequently Asked Questions

What is the IUPAC name of butanedioate;butanedioic acid;bis(2-[[2-(1H-imidazol-2-yl)-1H-imidazol-3-ium-3-yl]methyl]pyridine)?
The IUPAC name of butanedioate;butanedioic acid;bis(2-[[2-(1H-imidazol-2-yl)-1H-imidazol-3-ium-3-yl]methyl]pyridine) (CID 139050433) is butanedioate;butanedioic acid;bis(2-[[2-(1H-imidazol-2-yl)-1H-imidazol-3-ium-3-yl]methyl]pyridine).
What is the SMILES notation for butanedioate;butanedioic acid;bis(2-[[2-(1H-imidazol-2-yl)-1H-imidazol-3-ium-3-yl]methyl]pyridine)?
The canonical SMILES for butanedioate;butanedioic acid;bis(2-[[2-(1H-imidazol-2-yl)-1H-imidazol-3-ium-3-yl]methyl]pyridine) is O=C(O)CCC(=O)O.O=C([O-])CCC(=O)[O-].c1ccc(C[n+]2cc[nH]c2-c2ncc[nH]2)nc1.c1ccc(C[n+]2cc[nH]c2-c2ncc[nH]2)nc1.
What is the InChIKey of butanedioate;butanedioic acid;bis(2-[[2-(1H-imidazol-2-yl)-1H-imidazol-3-ium-3-yl]methyl]pyridine)?
The InChIKey is CRQMYTLTZXBXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H11N5.2C4H6O4/c2*1-2-4-13-10(3-1)9-17-8-7-16-12(17)11-14-5-6-15-11;2*5-3(6)1-2-4(7)8/h2*1-8H,9H2,(H,14,15,16);2*1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioate;butanedioic acid;bis(2-[[2-(1H-imidazol-2-yl)-1H-imidazol-3-ium-3-yl]methyl]pyridine)?
butanedioate;butanedioic acid;bis(2-[[2-(1H-imidazol-2-yl)-1H-imidazol-3-ium-3-yl]methyl]pyridine) has a molecular weight of 686.69 g/mol, XLogP of -0.53, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioate;butanedioic acid;bis(2-[[2-(1H-imidazol-2-yl)-1H-imidazol-3-ium-3-yl]methyl]pyridine) is sourced from PubChem (CID 139050433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).