N-benzyl-2-methyl-9H-pyrido[3,4-b]indol-2-ium-3-amine;trifluoromethanesulfonate

C20H18F3N3O3S — CID 51041254

IUPACN-benzyl-2-methyl-9H-pyrido[3,4-b]indol-2-ium-3-amine;trifluoromethanesulfonate
SMILESC[n+]1cc2[nH]c3ccccc3c2cc1NCc1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C19H17N3.CHF3O3S/c1-22-13-18-16(15-9-5-6-10-17(15)21-18)11-19(22)20-12-14-7-3-2-4-8-14;2-1(3,4)8(5,6)7/h2-11,13H,12H2,1H3,(H,20,21);(H,5,6,7)
InChIKeyIYFUOKKYBOBEOV-UHFFFAOYSA-N
MW437.44 g/mol
LogP3.81
Rot. Bonds3

About N-benzyl-2-methyl-9H-pyrido[3,4-b]indol-2-ium-3-amine;trifluoromethanesulfonate

N-benzyl-2-methyl-9H-pyrido[3,4-b]indol-2-ium-3-amine;trifluoromethanesulfonate (PubChem CID 51041254) has the molecular formula C20H18F3N3O3S and a molecular weight of 437.44 g/mol. Its IUPAC name is N-benzyl-2-methyl-9H-pyrido[3,4-b]indol-2-ium-3-amine;trifluoromethanesulfonate.

Molecular Properties

Compound NameN-benzyl-2-methyl-9H-pyrido[3,4-b]indol-2-ium-3-amine;trifluoromethanesulfonate
PubChem CID51041254
Molecular FormulaC20H18F3N3O3S
Molecular Weight437.44 g/mol
Exact Mass437.10
IUPAC NameN-benzyl-2-methyl-9H-pyrido[3,4-b]indol-2-ium-3-amine;trifluoromethanesulfonate
SMILESC[n+]1cc2[nH]c3ccccc3c2cc1NCc1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C19H17N3.CHF3O3S/c1-22-13-18-16(15-9-5-6-10-17(15)21-18)11-19(22)20-12-14-7-3-2-4-8-14;2-1(3,4)8(5,6)7/h2-11,13H,12H2,1H3,(H,20,21);(H,5,6,7)
InChIKeyIYFUOKKYBOBEOV-UHFFFAOYSA-N
XLogP3.81
TPSA88.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-methyl-9H-pyrido[3,4-b]indol-2-ium-3-amine;trifluoromethanesulfonate?
The IUPAC name of N-benzyl-2-methyl-9H-pyrido[3,4-b]indol-2-ium-3-amine;trifluoromethanesulfonate (CID 51041254) is N-benzyl-2-methyl-9H-pyrido[3,4-b]indol-2-ium-3-amine;trifluoromethanesulfonate.
What is the SMILES notation for N-benzyl-2-methyl-9H-pyrido[3,4-b]indol-2-ium-3-amine;trifluoromethanesulfonate?
The canonical SMILES for N-benzyl-2-methyl-9H-pyrido[3,4-b]indol-2-ium-3-amine;trifluoromethanesulfonate is C[n+]1cc2[nH]c3ccccc3c2cc1NCc1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of N-benzyl-2-methyl-9H-pyrido[3,4-b]indol-2-ium-3-amine;trifluoromethanesulfonate?
The InChIKey is IYFUOKKYBOBEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3.CHF3O3S/c1-22-13-18-16(15-9-5-6-10-17(15)21-18)11-19(22)20-12-14-7-3-2-4-8-14;2-1(3,4)8(5,6)7/h2-11,13H,12H2,1H3,(H,20,21);(H,5,6,7).
What are the key properties of N-benzyl-2-methyl-9H-pyrido[3,4-b]indol-2-ium-3-amine;trifluoromethanesulfonate?
N-benzyl-2-methyl-9H-pyrido[3,4-b]indol-2-ium-3-amine;trifluoromethanesulfonate has a molecular weight of 437.44 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-methyl-9H-pyrido[3,4-b]indol-2-ium-3-amine;trifluoromethanesulfonate is sourced from PubChem (CID 51041254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).