[2-methyl-5-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;trifluoromethanesulfonate

C24H30F3N5O6S2 — CID 90761492

About [2-methyl-5-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;trifluoromethanesulfonate

[2-methyl-5-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;trifluoromethanesulfonate (PubChem CID 90761492) has the molecular formula C24H30F3N5O6S2 and a molecular weight of 605.66 g/mol. Its IUPAC name is [2-methyl-5-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [2-methyl-5-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;trifluoromethanesulfonate
• PubChem CID: 90761492
• Molecular Formula: C24H30F3N5O6S2
• Molecular Weight: 605.66 g/mol
• Exact Mass: 605.16
• IUPAC Name: [2-methyl-5-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;trifluoromethanesulfonate
• SMILES: CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(=O)(=O)n3cc[n+](C)c3)CCN(C)C2)CC1.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/C23H30N5O3S.CHF3O3S/c1-17-6-10-26(11-7-17)23(29)18-4-5-21-19(14-18)20-15-24(2)9-8-22(20)28(21)32(30,31)27-13-12-25(3)16-27;2-1(3,4)8(5,6)7/h4-5,12-14,16-17H,6-11,15H2,1-3H3;(H,5,6,7)/q+1;/p-1
• InChIKey: YUOAZVQBKSEOIE-UHFFFAOYSA-M
• XLogP: 1.82
• TPSA: 128.63 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.66
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of [2-methyl-5-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;trifluoromethanesulfonate?

The IUPAC name of [2-methyl-5-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;trifluoromethanesulfonate (CID 90761492) is [2-methyl-5-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;trifluoromethanesulfonate.

What is the SMILES notation for [2-methyl-5-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;trifluoromethanesulfonate?

The canonical SMILES for [2-methyl-5-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;trifluoromethanesulfonate is CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(=O)(=O)n3cc[n+](C)c3)CCN(C)C2)CC1.O=S(=O)([O-])C(F)(F)F.

What is the InChIKey of [2-methyl-5-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;trifluoromethanesulfonate?

The InChIKey is YUOAZVQBKSEOIE-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H30N5O3S.CHF3O3S/c1-17-6-10-26(11-7-17)23(29)18-4-5-21-19(14-18)20-15-24(2)9-8-22(20)28(21)32(30,31)27-13-12-25(3)16-27;2-1(3,4)8(5,6)7/h4-5,12-14,16-17H,6-11,15H2,1-3H3;(H,5,6,7)/q+1;/p-1.

What are the key properties of [2-methyl-5-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;trifluoromethanesulfonate?

[2-methyl-5-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;trifluoromethanesulfonate has a molecular weight of 605.66 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-5-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;trifluoromethanesulfonate is sourced from PubChem (CID 90761492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).