2-methyl-4-[2-(1-sulfobutyl)-1H-imidazol-3-ium-3-yl]butanoic acid

C12H21N2O5S+ — CID 141452494

IUPAC2-methyl-4-[2-(1-sulfobutyl)-1H-imidazol-3-ium-3-yl]butanoic acid
SMILESCCCC(c1[nH]cc[n+]1CCC(C)C(=O)O)S(=O)(=O)O
InChIInChI=1S/C12H20N2O5S/c1-3-4-10(20(17,18)19)11-13-6-8-14(11)7-5-9(2)12(15)16/h6,8-10H,3-5,7H2,1-2H3,(H2,15,16,17,18,19)/p+1
InChIKeyRIPAYPXJFOEBLB-UHFFFAOYSA-O
MW305.38 g/mol
LogP1.14
Rot. Bonds8

About 2-methyl-4-[2-(1-sulfobutyl)-1H-imidazol-3-ium-3-yl]butanoic acid

2-methyl-4-[2-(1-sulfobutyl)-1H-imidazol-3-ium-3-yl]butanoic acid (PubChem CID 141452494) has the molecular formula C12H21N2O5S+ and a molecular weight of 305.38 g/mol. Its IUPAC name is 2-methyl-4-[2-(1-sulfobutyl)-1H-imidazol-3-ium-3-yl]butanoic acid.

Molecular Properties

Compound Name2-methyl-4-[2-(1-sulfobutyl)-1H-imidazol-3-ium-3-yl]butanoic acid
PubChem CID141452494
Molecular FormulaC12H21N2O5S+
Molecular Weight305.38 g/mol
Exact Mass305.12
IUPAC Name2-methyl-4-[2-(1-sulfobutyl)-1H-imidazol-3-ium-3-yl]butanoic acid
SMILESCCCC(c1[nH]cc[n+]1CCC(C)C(=O)O)S(=O)(=O)O
InChIInChI=1S/C12H20N2O5S/c1-3-4-10(20(17,18)19)11-13-6-8-14(11)7-5-9(2)12(15)16/h6,8-10H,3-5,7H2,1-2H3,(H2,15,16,17,18,19)/p+1
InChIKeyRIPAYPXJFOEBLB-UHFFFAOYSA-O
XLogP1.14
TPSA111.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-(1-hydroxyethyl)-1H-imidazol-3-ium-3-yl]propan-1-ol
CID 151767359
CID 159174397
CID 159174397
3-propyl-2-[(15S)-triacontan-15-yl]-1H-imidazol-3-ium
CID 91870907
2-[(10S)-pentacosan-10-yl]-3-propyl-1H-imidazol-3-ium
CID 69407077
2,15-dimethyloctadecanoic acid
CID 22251958
2,10-dimethyltridecanoic acid
CID 22251986
3-butyl-2-phenyl-1H-imidazol-3-ium acetate
CID 161168434
2-[(4S)-docosan-4-yl]-3-(3-phenylpropyl)-1H-imidazol-3-ium
CID 90886685
5-chloro-2-methyloctanoic acid
CID 142757050
2-ethylbutanoic acid;2-methylpentanoic acid
CID 140982788
methanesulfonate;2-methyl-3-propyl-1H-imidazol-3-ium
CID 118062745
methanol;2-methylheptanoic acid
CID 174821979

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-(1-sulfobutyl)-1H-imidazol-3-ium-3-yl]butanoic acid?
The IUPAC name of 2-methyl-4-[2-(1-sulfobutyl)-1H-imidazol-3-ium-3-yl]butanoic acid (CID 141452494) is 2-methyl-4-[2-(1-sulfobutyl)-1H-imidazol-3-ium-3-yl]butanoic acid.
What is the SMILES notation for 2-methyl-4-[2-(1-sulfobutyl)-1H-imidazol-3-ium-3-yl]butanoic acid?
The canonical SMILES for 2-methyl-4-[2-(1-sulfobutyl)-1H-imidazol-3-ium-3-yl]butanoic acid is CCCC(c1[nH]cc[n+]1CCC(C)C(=O)O)S(=O)(=O)O.
What is the InChIKey of 2-methyl-4-[2-(1-sulfobutyl)-1H-imidazol-3-ium-3-yl]butanoic acid?
The InChIKey is RIPAYPXJFOEBLB-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H20N2O5S/c1-3-4-10(20(17,18)19)11-13-6-8-14(11)7-5-9(2)12(15)16/h6,8-10H,3-5,7H2,1-2H3,(H2,15,16,17,18,19)/p+1.
What are the key properties of 2-methyl-4-[2-(1-sulfobutyl)-1H-imidazol-3-ium-3-yl]butanoic acid?
2-methyl-4-[2-(1-sulfobutyl)-1H-imidazol-3-ium-3-yl]butanoic acid has a molecular weight of 305.38 g/mol, XLogP of 1.14, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-(1-sulfobutyl)-1H-imidazol-3-ium-3-yl]butanoic acid is sourced from PubChem (CID 141452494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).