6-chloro-2-(2,3-dimethylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline

C14H17ClN3O2S+ — CID 139491011

IUPAC6-chloro-2-(2,3-dimethylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCc1n(S(=O)(=O)N2CCc3cc(Cl)ccc3C2)cc[n+]1C
InChIInChI=1S/C14H17ClN3O2S/c1-11-16(2)7-8-18(11)21(19,20)17-6-5-12-9-14(15)4-3-13(12)10-17/h3-4,7-9H,5-6,10H2,1-2H3/q+1
InChIKeyZOXDWSGKSSJIGL-UHFFFAOYSA-N
MW326.83 g/mol
LogP1.43
Rot. Bonds2

About 6-chloro-2-(2,3-dimethylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline

6-chloro-2-(2,3-dimethylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 139491011) has the molecular formula C14H17ClN3O2S+ and a molecular weight of 326.83 g/mol. Its IUPAC name is 6-chloro-2-(2,3-dimethylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6-chloro-2-(2,3-dimethylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID139491011
Molecular FormulaC14H17ClN3O2S+
Molecular Weight326.83 g/mol
Exact Mass326.07
IUPAC Name6-chloro-2-(2,3-dimethylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCc1n(S(=O)(=O)N2CCc3cc(Cl)ccc3C2)cc[n+]1C
InChIInChI=1S/C14H17ClN3O2S/c1-11-16(2)7-8-18(11)21(19,20)17-6-5-12-9-14(15)4-3-13(12)10-17/h3-4,7-9H,5-6,10H2,1-2H3/q+1
InChIKeyZOXDWSGKSSJIGL-UHFFFAOYSA-N
XLogP1.43
TPSA46.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(2,3-dimethylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6-chloro-2-(2,3-dimethylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline (CID 139491011) is 6-chloro-2-(2,3-dimethylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6-chloro-2-(2,3-dimethylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6-chloro-2-(2,3-dimethylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline is Cc1n(S(=O)(=O)N2CCc3cc(Cl)ccc3C2)cc[n+]1C.
What is the InChIKey of 6-chloro-2-(2,3-dimethylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is ZOXDWSGKSSJIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN3O2S/c1-11-16(2)7-8-18(11)21(19,20)17-6-5-12-9-14(15)4-3-13(12)10-17/h3-4,7-9H,5-6,10H2,1-2H3/q+1.
What are the key properties of 6-chloro-2-(2,3-dimethylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline?
6-chloro-2-(2,3-dimethylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 326.83 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(2,3-dimethylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 139491011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).