1-methyl-N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]imidazole-4-sulfonamide

C12H23N4O3S+ — CID 3071469

IUPAC1-methyl-N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]imidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCCC[N+]2(C)CCOCC2)c1
InChIInChI=1S/C12H23N4O3S/c1-15-10-12(13-11-15)20(17,18)14-4-3-5-16(2)6-8-19-9-7-16/h10-11,14H,3-9H2,1-2H3/q+1
InChIKeyHNYRONCIRKYGNT-UHFFFAOYSA-N
MW303.41 g/mol
LogP-0.43
Rot. Bonds6

About 1-methyl-N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]imidazole-4-sulfonamide

1-methyl-N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]imidazole-4-sulfonamide (PubChem CID 3071469) has the molecular formula C12H23N4O3S+ and a molecular weight of 303.41 g/mol. Its IUPAC name is 1-methyl-N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]imidazole-4-sulfonamide.

Molecular Properties

Compound Name1-methyl-N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]imidazole-4-sulfonamide
PubChem CID3071469
Molecular FormulaC12H23N4O3S+
Molecular Weight303.41 g/mol
Exact Mass303.15
IUPAC Name1-methyl-N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]imidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCCC[N+]2(C)CCOCC2)c1
InChIInChI=1S/C12H23N4O3S/c1-15-10-12(13-11-15)20(17,18)14-4-3-5-16(2)6-8-19-9-7-16/h10-11,14H,3-9H2,1-2H3/q+1
InChIKeyHNYRONCIRKYGNT-UHFFFAOYSA-N
XLogP-0.43
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-N-(3-morpholin-4-ylpropyl)imidazole-4-sulfonamide;hydrochloride
CID 3078101
1-methyl-N-pentylimidazole-4-sulfonamide
CID 18961136
1-methyl-N-[3-(methylamino)propyl]imidazole-4-sulfonamide;hydrochloride
CID 18961157
N-(6-aminohexyl)-1-methylimidazole-4-sulfonamide
CID 15100236
N-(4-aminopentyl)-1-methylimidazole-4-sulfonamide
CID 106125952
methyl 6-[(1-methylimidazol-4-yl)sulfonylamino]hexanoate
CID 62374971
3-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid
CID 62374275
1-methyl-N-[2-(propan-2-ylamino)ethyl]imidazole-4-sulfonamide
CID 62664968
N-(3-bromobutyl)-1-methylimidazole-4-sulfonamide
CID 114297718
N-[2-(2-chloroethoxy)ethyl]-1-methylimidazole-4-sulfonamide
CID 65033847
N-[2-(2-bromoethoxy)ethyl]-1-methylimidazole-4-sulfonamide
CID 114295998
N-[2-(2-hydroxypropylamino)ethyl]-1-methylimidazole-4-sulfonamide
CID 104594021

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]imidazole-4-sulfonamide?
The IUPAC name of 1-methyl-N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]imidazole-4-sulfonamide (CID 3071469) is 1-methyl-N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]imidazole-4-sulfonamide.
What is the SMILES notation for 1-methyl-N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]imidazole-4-sulfonamide?
The canonical SMILES for 1-methyl-N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]imidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)NCCC[N+]2(C)CCOCC2)c1.
What is the InChIKey of 1-methyl-N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]imidazole-4-sulfonamide?
The InChIKey is HNYRONCIRKYGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N4O3S/c1-15-10-12(13-11-15)20(17,18)14-4-3-5-16(2)6-8-19-9-7-16/h10-11,14H,3-9H2,1-2H3/q+1.
What are the key properties of 1-methyl-N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]imidazole-4-sulfonamide?
1-methyl-N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]imidazole-4-sulfonamide has a molecular weight of 303.41 g/mol, XLogP of -0.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]imidazole-4-sulfonamide is sourced from PubChem (CID 3071469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).