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

C15H18ClF3N3O5S2+ — CID 175094762

IUPAC6-chloro-2-(2,3-dimethylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline;trifluoromethanesulfonic acid
SMILESCc1n(S(=O)(=O)N2CCc3cc(Cl)ccc3C2)cc[n+]1C.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C14H17ClN3O2S.CHF3O3S/c1-11-16(2)7-8-18(11)21(19,20)17-6-5-12-9-14(15)4-3-13(12)10-17;2-1(3,4)8(5,6)7/h3-4,7-9H,5-6,10H2,1-2H3;(H,5,6,7)/q+1;
InChIKeyPQWIBSQGRJLQKT-UHFFFAOYSA-N
MW476.91 g/mol
LogP1.82
Rot. Bonds2

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

6-chloro-2-(2,3-dimethylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline;trifluoromethanesulfonic acid (PubChem CID 175094762) has the molecular formula C15H18ClF3N3O5S2+ and a molecular weight of 476.91 g/mol. Its IUPAC name is 6-chloro-2-(2,3-dimethylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name6-chloro-2-(2,3-dimethylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline;trifluoromethanesulfonic acid
PubChem CID175094762
Molecular FormulaC15H18ClF3N3O5S2+
Molecular Weight476.91 g/mol
Exact Mass476.03
IUPAC Name6-chloro-2-(2,3-dimethylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline;trifluoromethanesulfonic acid
SMILESCc1n(S(=O)(=O)N2CCc3cc(Cl)ccc3C2)cc[n+]1C.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C14H17ClN3O2S.CHF3O3S/c1-11-16(2)7-8-18(11)21(19,20)17-6-5-12-9-14(15)4-3-13(12)10-17;2-1(3,4)8(5,6)7/h3-4,7-9H,5-6,10H2,1-2H3;(H,5,6,7)/q+1;
InChIKeyPQWIBSQGRJLQKT-UHFFFAOYSA-N
XLogP1.82
TPSA100.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.91
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

6-chloro-2-(2,3-dimethylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 139491011
(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl) trifluoromethanesulfonate
CID 59158901
6-tert-butyl-3,4-dihydro-1H-isoquinoline-2-sulfonyl fluoride
CID 154880759
6-chloro-2-ethyl-3,4-dihydro-1H-isoquinoline
CID 58157144
1-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylsulfonylphenyl)propan-2-ol
CID 154800047
7-(3-chlorophenyl)sulfonyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline
CID 110647199
6-tert-butyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 58093793
4-[[(3S)-5-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-9-(cyclohexylmethyl)-3-methyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline
CID 139492973
N-[2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-cyclopropylethyl]-N-hydroxyformamide
CID 16661250
N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-5-fluoro-2-methylbenzenesulfonamide
CID 16926307
4-[[(3S)-5-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-9-[(4,4-difluorocyclohexyl)methyl]-3-methyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline
CID 139492914
4-chloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930119

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;trifluoromethanesulfonic acid?
The IUPAC name of 6-chloro-2-(2,3-dimethylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline;trifluoromethanesulfonic acid (CID 175094762) is 6-chloro-2-(2,3-dimethylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline;trifluoromethanesulfonic acid.
What is the SMILES notation for 6-chloro-2-(2,3-dimethylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline;trifluoromethanesulfonic acid?
The canonical SMILES for 6-chloro-2-(2,3-dimethylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline;trifluoromethanesulfonic acid is Cc1n(S(=O)(=O)N2CCc3cc(Cl)ccc3C2)cc[n+]1C.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 6-chloro-2-(2,3-dimethylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline;trifluoromethanesulfonic acid?
The InChIKey is PQWIBSQGRJLQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN3O2S.CHF3O3S/c1-11-16(2)7-8-18(11)21(19,20)17-6-5-12-9-14(15)4-3-13(12)10-17;2-1(3,4)8(5,6)7/h3-4,7-9H,5-6,10H2,1-2H3;(H,5,6,7)/q+1;.
What are the key properties of 6-chloro-2-(2,3-dimethylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline;trifluoromethanesulfonic acid?
6-chloro-2-(2,3-dimethylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline;trifluoromethanesulfonic acid has a molecular weight of 476.91 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 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;trifluoromethanesulfonic acid is sourced from PubChem (CID 175094762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).