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

C12H23IN4O3S — CID 3071468

IUPAC1-methyl-N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]imidazole-4-sulfonamide iodide
SMILESCn1cnc(S(=O)(=O)NCCC[N+]2(C)CCOCC2)c1.[I-]
InChIInChI=1S/C12H23N4O3S.HI/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;1H/q+1;/p-1
InChIKeyYERJFTNELPGNAK-UHFFFAOYSA-M
MW430.31 g/mol
LogP-3.43
Rot. Bonds6

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

1-methyl-N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]imidazole-4-sulfonamide iodide (PubChem CID 3071468) has the molecular formula C12H23IN4O3S and a molecular weight of 430.31 g/mol. Its IUPAC name is 1-methyl-N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]imidazole-4-sulfonamide iodide.

Molecular Properties

Compound Name1-methyl-N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]imidazole-4-sulfonamide iodide
PubChem CID3071468
Molecular FormulaC12H23IN4O3S
Molecular Weight430.31 g/mol
Exact Mass430.05
IUPAC Name1-methyl-N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]imidazole-4-sulfonamide iodide
SMILESCn1cnc(S(=O)(=O)NCCC[N+]2(C)CCOCC2)c1.[I-]
InChIInChI=1S/C12H23N4O3S.HI/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;1H/q+1;/p-1
InChIKeyYERJFTNELPGNAK-UHFFFAOYSA-M
XLogP-3.43
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.31
LogP ≤ 5-3.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1H-Imidazole-2-sulfonamide, 1-methyl-N-(3-(4-morpholinyl)propyl)-, monohydrochloride
CID 3071457
1H-Imidazole-2-sulfonamide, 1-methyl-N-(2-(4-morpholinyl)ethyl)-, monohydrochloride
CID 3071459
1H-Imidazole-4-sulfonamide, 5-chloro-1-methyl-N-(3-(4-morpholinyl)propyl)-, monohydrochloride
CID 3071461
1H-Imidazole-5-sulfonamide, 1-methyl-N-(3-(4-morpholinyl)propyl)-, monohydrochloride
CID 3071466
1H-Imidazole-4-sulfonamide, 1-methyl-N-(3-(4-morpholinyl)propyl)-
CID 3071470
1H-Imidazole-4-sulfonamide, 1-methyl-N-(3-(4-morpholinyl)propyl)-, monohydrochloride
CID 3078101
5-chloro-1-methyl-N-(3-morpholin-4-ylpropyl)imidazole-4-sulfonamide
CID 3071462
1H-Imidazole-4-sulfonamide, 1-methyl-N-(2-methyl-3-(4-morpholinyl)propyl)-, monohydrochloride
CID 3071450
1H-Imidazole-4-sulfonamide, 1-methyl-N-(4-(4-morpholinyl)butyl)-, monohydrochloride
CID 3078102
4-(1H-imidazole-4-sulfonyl)morpholine
CID 64154478
5H,6H,8H-imidazo[2,1-c][1,4]oxazine-3-sulfonamide
CID 122199026
1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]piperidin-4-amine dihydrochloride
CID 165943498

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]imidazole-4-sulfonamide iodide?
The IUPAC name of 1-methyl-N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]imidazole-4-sulfonamide iodide (CID 3071468) is 1-methyl-N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]imidazole-4-sulfonamide iodide.
What is the SMILES notation for 1-methyl-N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]imidazole-4-sulfonamide iodide?
The canonical SMILES for 1-methyl-N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]imidazole-4-sulfonamide iodide is Cn1cnc(S(=O)(=O)NCCC[N+]2(C)CCOCC2)c1.[I-].
What is the InChIKey of 1-methyl-N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]imidazole-4-sulfonamide iodide?
The InChIKey is YERJFTNELPGNAK-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H23N4O3S.HI/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;1H/q+1;/p-1.
What are the key properties of 1-methyl-N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]imidazole-4-sulfonamide iodide?
1-methyl-N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]imidazole-4-sulfonamide iodide has a molecular weight of 430.31 g/mol, XLogP of -3.43, 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 iodide is sourced from PubChem (CID 3071468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).