(3-methylimidazol-3-ium-1-yl)-(4-methylsulfonylpiperazin-1-yl)methanone iodide

C10H17IN4O3S — CID 62992264

IUPAC(3-methylimidazol-3-ium-1-yl)-(4-methylsulfonylpiperazin-1-yl)methanone iodide
SMILESC[n+]1ccn(C(=O)N2CCN(S(C)(=O)=O)CC2)c1.[I-]
InChIInChI=1S/C10H17N4O3S.HI/c1-11-3-4-13(9-11)10(15)12-5-7-14(8-6-12)18(2,16)17;/h3-4,9H,5-8H2,1-2H3;1H/q+1;/p-1
InChIKeyJHLUJYYRDHFIDP-UHFFFAOYSA-M
MW400.24 g/mol
LogP-4.14
Rot. Bonds1

About (3-methylimidazol-3-ium-1-yl)-(4-methylsulfonylpiperazin-1-yl)methanone iodide

(3-methylimidazol-3-ium-1-yl)-(4-methylsulfonylpiperazin-1-yl)methanone iodide (PubChem CID 62992264) has the molecular formula C10H17IN4O3S and a molecular weight of 400.24 g/mol. Its IUPAC name is (3-methylimidazol-3-ium-1-yl)-(4-methylsulfonylpiperazin-1-yl)methanone iodide.

Molecular Properties

Compound Name(3-methylimidazol-3-ium-1-yl)-(4-methylsulfonylpiperazin-1-yl)methanone iodide
PubChem CID62992264
Molecular FormulaC10H17IN4O3S
Molecular Weight400.24 g/mol
Exact Mass400.01
IUPAC Name(3-methylimidazol-3-ium-1-yl)-(4-methylsulfonylpiperazin-1-yl)methanone iodide
SMILESC[n+]1ccn(C(=O)N2CCN(S(C)(=O)=O)CC2)c1.[I-]
InChIInChI=1S/C10H17N4O3S.HI/c1-11-3-4-13(9-11)10(15)12-5-7-14(8-6-12)18(2,16)17;/h3-4,9H,5-8H2,1-2H3;1H/q+1;/p-1
InChIKeyJHLUJYYRDHFIDP-UHFFFAOYSA-M
XLogP-4.14
TPSA66.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.24
LogP ≤ 5-4.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-methylimidazol-3-ium-1-yl)-morpholin-4-ylmethanone iodide
CID 11220989
(4-methylsulfonylpiperazin-1-yl)-piperidin-1-ylmethanone
CID 113220293
(2-ethylpyrrolidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide
CID 60974688
(4-methyl-2,3-dihydroquinoxalin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide
CID 63777859
2-bromo-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one
CID 82308981
2,2-dimethyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one
CID 118669191
4-methylsulfonylpiperazine-1-carbothioamide
CID 59945711
3-methyl-1-(4-methylsulfonylpiperazin-1-yl)but-2-en-1-one
CID 127125189
(4-methylsulfonylpiperazin-1-yl)-(1-propan-2-ylindol-5-yl)methanone
CID 71702232
(2-aminocyclopropyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 82235812
N-(cyclopropylmethyl)-N,3-dimethylimidazol-3-ium-1-carboxamide iodide
CID 60985017
N-methyl-N-[(3S,4R)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
CID 58009317

Frequently Asked Questions

What is the IUPAC name of (3-methylimidazol-3-ium-1-yl)-(4-methylsulfonylpiperazin-1-yl)methanone iodide?
The IUPAC name of (3-methylimidazol-3-ium-1-yl)-(4-methylsulfonylpiperazin-1-yl)methanone iodide (CID 62992264) is (3-methylimidazol-3-ium-1-yl)-(4-methylsulfonylpiperazin-1-yl)methanone iodide.
What is the SMILES notation for (3-methylimidazol-3-ium-1-yl)-(4-methylsulfonylpiperazin-1-yl)methanone iodide?
The canonical SMILES for (3-methylimidazol-3-ium-1-yl)-(4-methylsulfonylpiperazin-1-yl)methanone iodide is C[n+]1ccn(C(=O)N2CCN(S(C)(=O)=O)CC2)c1.[I-].
What is the InChIKey of (3-methylimidazol-3-ium-1-yl)-(4-methylsulfonylpiperazin-1-yl)methanone iodide?
The InChIKey is JHLUJYYRDHFIDP-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H17N4O3S.HI/c1-11-3-4-13(9-11)10(15)12-5-7-14(8-6-12)18(2,16)17;/h3-4,9H,5-8H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (3-methylimidazol-3-ium-1-yl)-(4-methylsulfonylpiperazin-1-yl)methanone iodide?
(3-methylimidazol-3-ium-1-yl)-(4-methylsulfonylpiperazin-1-yl)methanone iodide has a molecular weight of 400.24 g/mol, XLogP of -4.14, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylimidazol-3-ium-1-yl)-(4-methylsulfonylpiperazin-1-yl)methanone iodide is sourced from PubChem (CID 62992264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).