[4-methoxy-2-[(3-methylimidazol-3-ium-1-yl)sulfonylamino]-4-oxobutyl]-trimethylazanium

C12H24N4O4S+2 — CID 87728048

IUPAC[4-methoxy-2-[(3-methylimidazol-3-ium-1-yl)sulfonylamino]-4-oxobutyl]-trimethylazanium
SMILESCOC(=O)CC(C[N+](C)(C)C)NS(=O)(=O)n1cc[n+](C)c1
InChIInChI=1S/C12H24N4O4S/c1-14-6-7-15(10-14)21(18,19)13-11(8-12(17)20-5)9-16(2,3)4/h6-7,10-11,13H,8-9H2,1-5H3/q+2
InChIKeyXRCKPIGCQXRARI-UHFFFAOYSA-N
MW320.42 g/mol
LogP-1.37
Rot. Bonds7

About [4-methoxy-2-[(3-methylimidazol-3-ium-1-yl)sulfonylamino]-4-oxobutyl]-trimethylazanium

[4-methoxy-2-[(3-methylimidazol-3-ium-1-yl)sulfonylamino]-4-oxobutyl]-trimethylazanium (PubChem CID 87728048) has the molecular formula C12H24N4O4S+2 and a molecular weight of 320.42 g/mol. Its IUPAC name is [4-methoxy-2-[(3-methylimidazol-3-ium-1-yl)sulfonylamino]-4-oxobutyl]-trimethylazanium.

Molecular Properties

Compound Name[4-methoxy-2-[(3-methylimidazol-3-ium-1-yl)sulfonylamino]-4-oxobutyl]-trimethylazanium
PubChem CID87728048
Molecular FormulaC12H24N4O4S+2
Molecular Weight320.42 g/mol
Exact Mass320.15
IUPAC Name[4-methoxy-2-[(3-methylimidazol-3-ium-1-yl)sulfonylamino]-4-oxobutyl]-trimethylazanium
SMILESCOC(=O)CC(C[N+](C)(C)C)NS(=O)(=O)n1cc[n+](C)c1
InChIInChI=1S/C12H24N4O4S/c1-14-6-7-15(10-14)21(18,19)13-11(8-12(17)20-5)9-16(2,3)4/h6-7,10-11,13H,8-9H2,1-5H3/q+2
InChIKeyXRCKPIGCQXRARI-UHFFFAOYSA-N
XLogP-1.37
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 5-1.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-[(3-methylimidazol-3-ium-1-yl)sulfonylamino]-4-oxobutyl]-trimethylazanium?
The IUPAC name of [4-methoxy-2-[(3-methylimidazol-3-ium-1-yl)sulfonylamino]-4-oxobutyl]-trimethylazanium (CID 87728048) is [4-methoxy-2-[(3-methylimidazol-3-ium-1-yl)sulfonylamino]-4-oxobutyl]-trimethylazanium.
What is the SMILES notation for [4-methoxy-2-[(3-methylimidazol-3-ium-1-yl)sulfonylamino]-4-oxobutyl]-trimethylazanium?
The canonical SMILES for [4-methoxy-2-[(3-methylimidazol-3-ium-1-yl)sulfonylamino]-4-oxobutyl]-trimethylazanium is COC(=O)CC(C[N+](C)(C)C)NS(=O)(=O)n1cc[n+](C)c1.
What is the InChIKey of [4-methoxy-2-[(3-methylimidazol-3-ium-1-yl)sulfonylamino]-4-oxobutyl]-trimethylazanium?
The InChIKey is XRCKPIGCQXRARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O4S/c1-14-6-7-15(10-14)21(18,19)13-11(8-12(17)20-5)9-16(2,3)4/h6-7,10-11,13H,8-9H2,1-5H3/q+2.
What are the key properties of [4-methoxy-2-[(3-methylimidazol-3-ium-1-yl)sulfonylamino]-4-oxobutyl]-trimethylazanium?
[4-methoxy-2-[(3-methylimidazol-3-ium-1-yl)sulfonylamino]-4-oxobutyl]-trimethylazanium has a molecular weight of 320.42 g/mol, XLogP of -1.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-[(3-methylimidazol-3-ium-1-yl)sulfonylamino]-4-oxobutyl]-trimethylazanium is sourced from PubChem (CID 87728048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).