sodium 4-(2,5,6-trimethylbenzimidazol-1-yl)butanoate

C14H17N2NaO2 — CID 165382501

IUPACsodium 4-(2,5,6-trimethylbenzimidazol-1-yl)butanoate
SMILESCc1cc2nc(C)n(CCCC(=O)[O-])c2cc1C.[Na+]
InChIInChI=1S/C14H18N2O2.Na/c1-9-7-12-13(8-10(9)2)16(11(3)15-12)6-4-5-14(17)18;/h7-8H,4-6H2,1-3H3,(H,17,18);/q;+1/p-1
InChIKeyHMKHMNZHZONBPP-UHFFFAOYSA-M
MW268.29 g/mol
LogP-1.50
Rot. Bonds4

About sodium 4-(2,5,6-trimethylbenzimidazol-1-yl)butanoate

sodium 4-(2,5,6-trimethylbenzimidazol-1-yl)butanoate (PubChem CID 165382501) has the molecular formula C14H17N2NaO2 and a molecular weight of 268.29 g/mol. Its IUPAC name is sodium 4-(2,5,6-trimethylbenzimidazol-1-yl)butanoate.

Molecular Properties

Compound Namesodium 4-(2,5,6-trimethylbenzimidazol-1-yl)butanoate
PubChem CID165382501
Molecular FormulaC14H17N2NaO2
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Namesodium 4-(2,5,6-trimethylbenzimidazol-1-yl)butanoate
SMILESCc1cc2nc(C)n(CCCC(=O)[O-])c2cc1C.[Na+]
InChIInChI=1S/C14H18N2O2.Na/c1-9-7-12-13(8-10(9)2)16(11(3)15-12)6-4-5-14(17)18;/h7-8H,4-6H2,1-3H3,(H,17,18);/q;+1/p-1
InChIKeyHMKHMNZHZONBPP-UHFFFAOYSA-M
XLogP-1.50
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 5-1.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,5,6-trimethylbenzimidazol-1-yl)butanoic acid
CID 82150018
sodium 4-(2-methylimidazo[4,5-c]pyridin-1-yl)butanoate
CID 70344895
lithium 5-(2,4,6-trimethylbenzimidazol-1-yl)pentanoate
CID 165382455
2,5,6-trimethyl-1-propylbenzimidazole
CID 23609987
5-(2-methylbenzo[f]benzimidazol-3-yl)pentan-2-one
CID 167583798
5,6-dichloro-1-[4-(5,6-dichloro-2-methylbenzimidazol-1-yl)butyl]-2-methylbenzimidazole
CID 91737844
4-[2-[(dimethylamino)methyl]-5,6-dimethylbenzimidazol-1-yl]butanoic acid
CID 82311942
4-[2-(ethylamino)-5,6-dimethylbenzimidazol-1-yl]butanoic acid
CID 82359658
N-propyl-2-(2,5,6-trimethylbenzimidazol-1-yl)acetamide
CID 17028516
5-(5-chloro-2-methylbenzimidazol-1-yl)pentan-2-one
CID 167596718
N-propan-2-yl-2-(2,5,6-trimethylbenzimidazol-1-yl)acetamide
CID 17028520
4-(5-methoxy-2-methylbenzimidazol-1-yl)butanoic acid
CID 83418426

Frequently Asked Questions

What is the IUPAC name of sodium 4-(2,5,6-trimethylbenzimidazol-1-yl)butanoate?
The IUPAC name of sodium 4-(2,5,6-trimethylbenzimidazol-1-yl)butanoate (CID 165382501) is sodium 4-(2,5,6-trimethylbenzimidazol-1-yl)butanoate.
What is the SMILES notation for sodium 4-(2,5,6-trimethylbenzimidazol-1-yl)butanoate?
The canonical SMILES for sodium 4-(2,5,6-trimethylbenzimidazol-1-yl)butanoate is Cc1cc2nc(C)n(CCCC(=O)[O-])c2cc1C.[Na+].
What is the InChIKey of sodium 4-(2,5,6-trimethylbenzimidazol-1-yl)butanoate?
The InChIKey is HMKHMNZHZONBPP-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H18N2O2.Na/c1-9-7-12-13(8-10(9)2)16(11(3)15-12)6-4-5-14(17)18;/h7-8H,4-6H2,1-3H3,(H,17,18);/q;+1/p-1.
What are the key properties of sodium 4-(2,5,6-trimethylbenzimidazol-1-yl)butanoate?
sodium 4-(2,5,6-trimethylbenzimidazol-1-yl)butanoate has a molecular weight of 268.29 g/mol, XLogP of -1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(2,5,6-trimethylbenzimidazol-1-yl)butanoate is sourced from PubChem (CID 165382501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).