sodium 3-(2-benzyl-4,5-dihydroimidazol-1-yl)-3-oxopropane-1-sulfonic acid

C13H16N2NaO4S+ — CID 54599869

IUPACsodium 3-(2-benzyl-4,5-dihydroimidazol-1-yl)-3-oxopropane-1-sulfonic acid
SMILESO=C(CCS(=O)(=O)O)N1CCN=C1Cc1ccccc1.[Na+]
InChIInChI=1S/C13H16N2O4S.Na/c16-13(6-9-20(17,18)19)15-8-7-14-12(15)10-11-4-2-1-3-5-11;/h1-5H,6-10H2,(H,17,18,19);/q;+1
InChIKeyJXYIZYXQLPPVDR-UHFFFAOYSA-N
MW319.34 g/mol
LogP-2.25
Rot. Bonds5

About sodium 3-(2-benzyl-4,5-dihydroimidazol-1-yl)-3-oxopropane-1-sulfonic acid

sodium 3-(2-benzyl-4,5-dihydroimidazol-1-yl)-3-oxopropane-1-sulfonic acid (PubChem CID 54599869) has the molecular formula C13H16N2NaO4S+ and a molecular weight of 319.34 g/mol. Its IUPAC name is sodium 3-(2-benzyl-4,5-dihydroimidazol-1-yl)-3-oxopropane-1-sulfonic acid.

Molecular Properties

Compound Namesodium 3-(2-benzyl-4,5-dihydroimidazol-1-yl)-3-oxopropane-1-sulfonic acid
PubChem CID54599869
Molecular FormulaC13H16N2NaO4S+
Molecular Weight319.34 g/mol
Exact Mass319.07
IUPAC Namesodium 3-(2-benzyl-4,5-dihydroimidazol-1-yl)-3-oxopropane-1-sulfonic acid
SMILESO=C(CCS(=O)(=O)O)N1CCN=C1Cc1ccccc1.[Na+]
InChIInChI=1S/C13H16N2O4S.Na/c16-13(6-9-20(17,18)19)15-8-7-14-12(15)10-11-4-2-1-3-5-11;/h1-5H,6-10H2,(H,17,18,19);/q;+1
InChIKeyJXYIZYXQLPPVDR-UHFFFAOYSA-N
XLogP-2.25
TPSA87.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 5-2.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-benzyl-4,5-dihydroimidazol-1-yl)-2-phenylethanone
CID 3423222
(2-benzyl-4,5-dihydroimidazol-1-yl)-(4-chloro-3-nitrophenyl)methanone
CID 3423787
2-(2-benzyl-4,5-dihydroimidazol-1-yl)ethanol;hydrochloride
CID 54609781
benzenesulfonic acid;benzylbenzene
CID 18989090
1,5-dibenzylpyrazole-4-carboxylic acid
CID 121436106
2-benzyl-1-(3,4-dichloro-2-methoxyphenyl)sulfonyl-4,5-dihydroimidazole
CID 5297449
2-benzyl-1-(furan-2-ylmethyl)-4,5-dihydroimidazole
CID 15046883
N,N-dimethyl-4-(3-phenylpropanoyl)piperazine-1-sulfonamide
CID 32502208
3-benzylsulfonyl-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2228001
1-(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)-2-(4-fluorophenyl)ethanone
CID 3669097
2-benzyl-1-(3-ethoxy-4-fluorophenyl)sulfonyl-4,5-dihydroimidazole
CID 2989882
1-(5-benzyl-6-imino-2,3-dihydropyrazin-1-yl)-2-methylhexan-1-one
CID 123729036

Frequently Asked Questions

What is the IUPAC name of sodium 3-(2-benzyl-4,5-dihydroimidazol-1-yl)-3-oxopropane-1-sulfonic acid?
The IUPAC name of sodium 3-(2-benzyl-4,5-dihydroimidazol-1-yl)-3-oxopropane-1-sulfonic acid (CID 54599869) is sodium 3-(2-benzyl-4,5-dihydroimidazol-1-yl)-3-oxopropane-1-sulfonic acid.
What is the SMILES notation for sodium 3-(2-benzyl-4,5-dihydroimidazol-1-yl)-3-oxopropane-1-sulfonic acid?
The canonical SMILES for sodium 3-(2-benzyl-4,5-dihydroimidazol-1-yl)-3-oxopropane-1-sulfonic acid is O=C(CCS(=O)(=O)O)N1CCN=C1Cc1ccccc1.[Na+].
What is the InChIKey of sodium 3-(2-benzyl-4,5-dihydroimidazol-1-yl)-3-oxopropane-1-sulfonic acid?
The InChIKey is JXYIZYXQLPPVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S.Na/c16-13(6-9-20(17,18)19)15-8-7-14-12(15)10-11-4-2-1-3-5-11;/h1-5H,6-10H2,(H,17,18,19);/q;+1.
What are the key properties of sodium 3-(2-benzyl-4,5-dihydroimidazol-1-yl)-3-oxopropane-1-sulfonic acid?
sodium 3-(2-benzyl-4,5-dihydroimidazol-1-yl)-3-oxopropane-1-sulfonic acid has a molecular weight of 319.34 g/mol, XLogP of -2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(2-benzyl-4,5-dihydroimidazol-1-yl)-3-oxopropane-1-sulfonic acid is sourced from PubChem (CID 54599869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).