4-(2,3-dimethylimidazol-3-ium-1-yl)butane-1-sulfonohydrazide

C9H19N4O2S+ — CID 71619312

IUPAC4-(2,3-dimethylimidazol-3-ium-1-yl)butane-1-sulfonohydrazide
SMILESCc1n(CCCCS(=O)(=O)NN)cc[n+]1C
InChIInChI=1S/C9H19N4O2S/c1-9-12(2)6-7-13(9)5-3-4-8-16(14,15)11-10/h6-7,11H,3-5,8,10H2,1-2H3/q+1
InChIKeyYFGZGAAVBDOCMI-UHFFFAOYSA-N
MW247.34 g/mol
LogP-0.81
Rot. Bonds6

About 4-(2,3-dimethylimidazol-3-ium-1-yl)butane-1-sulfonohydrazide

4-(2,3-dimethylimidazol-3-ium-1-yl)butane-1-sulfonohydrazide (PubChem CID 71619312) has the molecular formula C9H19N4O2S+ and a molecular weight of 247.34 g/mol. Its IUPAC name is 4-(2,3-dimethylimidazol-3-ium-1-yl)butane-1-sulfonohydrazide.

Molecular Properties

Compound Name4-(2,3-dimethylimidazol-3-ium-1-yl)butane-1-sulfonohydrazide
PubChem CID71619312
Molecular FormulaC9H19N4O2S+
Molecular Weight247.34 g/mol
Exact Mass247.12
IUPAC Name4-(2,3-dimethylimidazol-3-ium-1-yl)butane-1-sulfonohydrazide
SMILESCc1n(CCCCS(=O)(=O)NN)cc[n+]1C
InChIInChI=1S/C9H19N4O2S/c1-9-12(2)6-7-13(9)5-3-4-8-16(14,15)11-10/h6-7,11H,3-5,8,10H2,1-2H3/q+1
InChIKeyYFGZGAAVBDOCMI-UHFFFAOYSA-N
XLogP-0.81
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-Butyl-2,3-dimethylimidazolium Trifluoromethanesulfonate
CID 2734250
1-Butyl-3-methylimidazolium methanesulfonate
CID 11492381
1-(4-Sulfobutyl)-3-methylimidazolium hydrogen sulfate
CID 11290044
1-Butyl-3-methylimidazolium 1,1,2,2-tetrafluoroethanesulfonate
CID 87095945
N-[2-[2-[(E)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]ethyl]-N-methylmethanesulfonamide chloride
CID 136100394
2-(1H-imidazol-1-yl)ethane-1-sulfonamide
CID 115644278
6-Imidazol-1-ylhexane-1-sulfonic acid
CID 12870535
1-[(1-Ethylimidazol-2-yl)methyl]-2-methyl-4-(3-methylsulfonylpropyl)piperazine
CID 56802168
8-Ethylsulfonyl-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 118739158
N,N-dimethyl-1-(8-propylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methanamine
CID 118743097
8-Propylsulfonyl-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 118743103
N-ethyl-N-[3-[2-[(E)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]propyl]methanesulfonamide chloride
CID 136001939

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylimidazol-3-ium-1-yl)butane-1-sulfonohydrazide?
The IUPAC name of 4-(2,3-dimethylimidazol-3-ium-1-yl)butane-1-sulfonohydrazide (CID 71619312) is 4-(2,3-dimethylimidazol-3-ium-1-yl)butane-1-sulfonohydrazide.
What is the SMILES notation for 4-(2,3-dimethylimidazol-3-ium-1-yl)butane-1-sulfonohydrazide?
The canonical SMILES for 4-(2,3-dimethylimidazol-3-ium-1-yl)butane-1-sulfonohydrazide is Cc1n(CCCCS(=O)(=O)NN)cc[n+]1C.
What is the InChIKey of 4-(2,3-dimethylimidazol-3-ium-1-yl)butane-1-sulfonohydrazide?
The InChIKey is YFGZGAAVBDOCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N4O2S/c1-9-12(2)6-7-13(9)5-3-4-8-16(14,15)11-10/h6-7,11H,3-5,8,10H2,1-2H3/q+1.
What are the key properties of 4-(2,3-dimethylimidazol-3-ium-1-yl)butane-1-sulfonohydrazide?
4-(2,3-dimethylimidazol-3-ium-1-yl)butane-1-sulfonohydrazide has a molecular weight of 247.34 g/mol, XLogP of -0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylimidazol-3-ium-1-yl)butane-1-sulfonohydrazide is sourced from PubChem (CID 71619312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).