(2-benzyl-9H-pyrido[3,4-b]indol-2-ium-7-yl)methanol

C19H17N2O+ — CID 91235494

IUPAC(2-benzyl-9H-pyrido[3,4-b]indol-2-ium-7-yl)methanol
SMILESOCc1ccc2c(c1)[nH]c1c[n+](Cc3ccccc3)ccc12
InChIInChI=1S/C19H16N2O/c22-13-15-6-7-16-17-8-9-21(11-14-4-2-1-3-5-14)12-19(17)20-18(16)10-15/h1-10,12,22H,11,13H2/p+1
InChIKeyAQZBTAFUWOWYOZ-UHFFFAOYSA-O
MW289.36 g/mol
LogP3.15
Rot. Bonds3

About (2-benzyl-9H-pyrido[3,4-b]indol-2-ium-7-yl)methanol

(2-benzyl-9H-pyrido[3,4-b]indol-2-ium-7-yl)methanol (PubChem CID 91235494) has the molecular formula C19H17N2O+ and a molecular weight of 289.36 g/mol. Its IUPAC name is (2-benzyl-9H-pyrido[3,4-b]indol-2-ium-7-yl)methanol.

Molecular Properties

Compound Name(2-benzyl-9H-pyrido[3,4-b]indol-2-ium-7-yl)methanol
PubChem CID91235494
Molecular FormulaC19H17N2O+
Molecular Weight289.36 g/mol
Exact Mass289.13
IUPAC Name(2-benzyl-9H-pyrido[3,4-b]indol-2-ium-7-yl)methanol
SMILESOCc1ccc2c(c1)[nH]c1c[n+](Cc3ccccc3)ccc12
InChIInChI=1S/C19H16N2O/c22-13-15-6-7-16-17-8-9-21(11-14-4-2-1-3-5-14)12-19(17)20-18(16)10-15/h1-10,12,22H,11,13H2/p+1
InChIKeyAQZBTAFUWOWYOZ-UHFFFAOYSA-O
XLogP3.15
TPSA39.90 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-9H-pyrido[3,4-b]indol-2-ium
CID 46907599
6-chloro-2-[[3-[(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium
CID 44578521
(1-benzylpyridin-1-ium-4-yl)methanol bromide
CID 24741348
(1-benzyl-3-fluoropyridin-1-ium-4-yl)methanol;hydrobromide
CID 159750358
2-[12-(9H-pyrido[3,4-b]indol-2-ium-2-yl)dodecyl]-9H-pyrido[3,4-b]indol-2-ium
CID 46222895
2-[9-(9H-pyrido[3,4-b]indol-2-ium-2-yl)nonyl]-9H-pyrido[3,4-b]indol-2-ium
CID 46222889
8-bromo-2-(naphthalen-2-ylmethyl)-9H-pyrido[3,4-b]indol-2-ium bromide
CID 46233498
2-[7-(2-hydroxyethyl)-9H-carbazol-2-yl]ethanol
CID 67360001
2-benzylisoquinolin-2-ium bromide
CID 10968580
2-(1-benzylpyridin-1-ium-3-yl)ethanol
CID 18725033
2-propyl-9H-pyrido[3,4-b]indol-2-ium
CID 44725473
2-(1-benzylpyridin-1-ium-4-yl)ethanol
CID 153354325

Frequently Asked Questions

What is the IUPAC name of (2-benzyl-9H-pyrido[3,4-b]indol-2-ium-7-yl)methanol?
The IUPAC name of (2-benzyl-9H-pyrido[3,4-b]indol-2-ium-7-yl)methanol (CID 91235494) is (2-benzyl-9H-pyrido[3,4-b]indol-2-ium-7-yl)methanol.
What is the SMILES notation for (2-benzyl-9H-pyrido[3,4-b]indol-2-ium-7-yl)methanol?
The canonical SMILES for (2-benzyl-9H-pyrido[3,4-b]indol-2-ium-7-yl)methanol is OCc1ccc2c(c1)[nH]c1c[n+](Cc3ccccc3)ccc12.
What is the InChIKey of (2-benzyl-9H-pyrido[3,4-b]indol-2-ium-7-yl)methanol?
The InChIKey is AQZBTAFUWOWYOZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H16N2O/c22-13-15-6-7-16-17-8-9-21(11-14-4-2-1-3-5-14)12-19(17)20-18(16)10-15/h1-10,12,22H,11,13H2/p+1.
What are the key properties of (2-benzyl-9H-pyrido[3,4-b]indol-2-ium-7-yl)methanol?
(2-benzyl-9H-pyrido[3,4-b]indol-2-ium-7-yl)methanol has a molecular weight of 289.36 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-9H-pyrido[3,4-b]indol-2-ium-7-yl)methanol is sourced from PubChem (CID 91235494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).