2-benzyl-9H-pyrido[3,4-b]indol-2-ium

C18H15N2+ — CID 46907599

IUPAC2-benzyl-9H-pyrido[3,4-b]indol-2-ium
SMILESc1ccc(C[n+]2ccc3c(c2)[nH]c2ccccc23)cc1
InChIInChI=1S/C18H14N2/c1-2-6-14(7-3-1)12-20-11-10-16-15-8-4-5-9-17(15)19-18(16)13-20/h1-11,13H,12H2/p+1
InChIKeyOPWBFHCBVZCDAC-UHFFFAOYSA-O
MW259.33 g/mol
LogP3.66
Rot. Bonds2

About 2-benzyl-9H-pyrido[3,4-b]indol-2-ium

2-benzyl-9H-pyrido[3,4-b]indol-2-ium (PubChem CID 46907599) has the molecular formula C18H15N2+ and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-benzyl-9H-pyrido[3,4-b]indol-2-ium.

Molecular Properties

Compound Name2-benzyl-9H-pyrido[3,4-b]indol-2-ium
PubChem CID46907599
Molecular FormulaC18H15N2+
Molecular Weight259.33 g/mol
Exact Mass259.12
IUPAC Name2-benzyl-9H-pyrido[3,4-b]indol-2-ium
SMILESc1ccc(C[n+]2ccc3c(c2)[nH]c2ccccc23)cc1
InChIInChI=1S/C18H14N2/c1-2-6-14(7-3-1)12-20-11-10-16-15-8-4-5-9-17(15)19-18(16)13-20/h1-11,13H,12H2/p+1
InChIKeyOPWBFHCBVZCDAC-UHFFFAOYSA-O
XLogP3.66
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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 2-benzyl-9H-pyrido[3,4-b]indol-2-ium?
The IUPAC name of 2-benzyl-9H-pyrido[3,4-b]indol-2-ium (CID 46907599) is 2-benzyl-9H-pyrido[3,4-b]indol-2-ium.
What is the SMILES notation for 2-benzyl-9H-pyrido[3,4-b]indol-2-ium?
The canonical SMILES for 2-benzyl-9H-pyrido[3,4-b]indol-2-ium is c1ccc(C[n+]2ccc3c(c2)[nH]c2ccccc23)cc1.
What is the InChIKey of 2-benzyl-9H-pyrido[3,4-b]indol-2-ium?
The InChIKey is OPWBFHCBVZCDAC-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H14N2/c1-2-6-14(7-3-1)12-20-11-10-16-15-8-4-5-9-17(15)19-18(16)13-20/h1-11,13H,12H2/p+1.
What are the key properties of 2-benzyl-9H-pyrido[3,4-b]indol-2-ium?
2-benzyl-9H-pyrido[3,4-b]indol-2-ium has a molecular weight of 259.33 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-9H-pyrido[3,4-b]indol-2-ium is sourced from PubChem (CID 46907599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).