N-[(2S)-1-(3-butylimidazol-1-ium-1-yl)-3-methylbutan-2-yl]-N-methylsulfamate

C13H25N3O3S — CID 24805954

IUPACN-[(2S)-1-(3-butylimidazol-1-ium-1-yl)-3-methylbutan-2-yl]-N-methylsulfamate
SMILESCCCCn1cc[n+](C[C@H](C(C)C)N(C)S(=O)(=O)[O-])c1
InChIInChI=1S/C13H25N3O3S/c1-5-6-7-15-8-9-16(11-15)10-13(12(2)3)14(4)20(17,18)19/h8-9,11-13H,5-7,10H2,1-4H3/t13-/m1/s1
InChIKeyJXNKKXWXIDEMJN-CYBMUJFWSA-N
MW303.43 g/mol
LogP0.99
Rot. Bonds8

About N-[(2S)-1-(3-butylimidazol-1-ium-1-yl)-3-methylbutan-2-yl]-N-methylsulfamate

N-[(2S)-1-(3-butylimidazol-1-ium-1-yl)-3-methylbutan-2-yl]-N-methylsulfamate (PubChem CID 24805954) has the molecular formula C13H25N3O3S and a molecular weight of 303.43 g/mol. Its IUPAC name is N-[(2S)-1-(3-butylimidazol-1-ium-1-yl)-3-methylbutan-2-yl]-N-methylsulfamate.

Molecular Properties

Compound NameN-[(2S)-1-(3-butylimidazol-1-ium-1-yl)-3-methylbutan-2-yl]-N-methylsulfamate
PubChem CID24805954
Molecular FormulaC13H25N3O3S
Molecular Weight303.43 g/mol
Exact Mass303.16
IUPAC NameN-[(2S)-1-(3-butylimidazol-1-ium-1-yl)-3-methylbutan-2-yl]-N-methylsulfamate
SMILESCCCCn1cc[n+](C[C@H](C(C)C)N(C)S(=O)(=O)[O-])c1
InChIInChI=1S/C13H25N3O3S/c1-5-6-7-15-8-9-16(11-15)10-13(12(2)3)14(4)20(17,18)19/h8-9,11-13H,5-7,10H2,1-4H3/t13-/m1/s1
InChIKeyJXNKKXWXIDEMJN-CYBMUJFWSA-N
XLogP0.99
TPSA69.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-(3-butylimidazol-1-ium-1-yl)-3-methylbutan-2-yl]-N-methylsulfamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-(3-butylimidazol-1-ium-1-yl)propan-2-ol;hydrogen sulfate
CID 24805553
(2S)-1-(3-butylimidazol-1-ium-1-yl)-N,3-dimethylbutan-2-amine
CID 24806349
(2R)-3-(3-butylimidazol-1-ium-1-yl)-2-methylpropan-1-ol
CID 102500745
1-butyl-3-decylimidazol-3-ium;hydrogen sulfate
CID 168720001
bis(1-butyl-3-methylimidazol-3-ium);methoxymethane;sulfate
CID 175434086
1,3-dibutylimidazol-1-ium;trifluoromethanesulfonate
CID 139468131
1-butyl-3-propylimidazol-3-ium bromide
CID 16720567
1-butyl-3-[1-(3-butylimidazol-1-ium-1-yl)propan-2-yl]imidazol-1-ium diiodide
CID 87273225
(2S)-1-(3-butylimidazol-1-ium-1-yl)-N,4-dimethylpentan-2-amine chloride
CID 24805556
[2-(3-heptylimidazol-1-ium-1-yl)-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane
CID 137349403
1-butyl-3-[3-(3-butylimidazol-1-ium-1-yl)propyl]imidazol-3-ium;bis(prop-2-ene-1-sulfonate)
CID 88537402
1-butyl-3-(2-ethylhexyl)imidazol-3-ium;hydron;carbonate
CID 166679897

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(3-butylimidazol-1-ium-1-yl)-3-methylbutan-2-yl]-N-methylsulfamate?
The IUPAC name of N-[(2S)-1-(3-butylimidazol-1-ium-1-yl)-3-methylbutan-2-yl]-N-methylsulfamate (CID 24805954) is N-[(2S)-1-(3-butylimidazol-1-ium-1-yl)-3-methylbutan-2-yl]-N-methylsulfamate.
What is the SMILES notation for N-[(2S)-1-(3-butylimidazol-1-ium-1-yl)-3-methylbutan-2-yl]-N-methylsulfamate?
The canonical SMILES for N-[(2S)-1-(3-butylimidazol-1-ium-1-yl)-3-methylbutan-2-yl]-N-methylsulfamate is CCCCn1cc[n+](C[C@H](C(C)C)N(C)S(=O)(=O)[O-])c1.
What is the InChIKey of N-[(2S)-1-(3-butylimidazol-1-ium-1-yl)-3-methylbutan-2-yl]-N-methylsulfamate?
The InChIKey is JXNKKXWXIDEMJN-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H25N3O3S/c1-5-6-7-15-8-9-16(11-15)10-13(12(2)3)14(4)20(17,18)19/h8-9,11-13H,5-7,10H2,1-4H3/t13-/m1/s1.
What are the key properties of N-[(2S)-1-(3-butylimidazol-1-ium-1-yl)-3-methylbutan-2-yl]-N-methylsulfamate?
N-[(2S)-1-(3-butylimidazol-1-ium-1-yl)-3-methylbutan-2-yl]-N-methylsulfamate has a molecular weight of 303.43 g/mol, XLogP of 0.99, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(3-butylimidazol-1-ium-1-yl)-3-methylbutan-2-yl]-N-methylsulfamate is sourced from PubChem (CID 24805954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).