2-ethyl-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-9-ol acetate

C21H22N2O3 — CID 3085419

IUPAC2-ethyl-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-9-ol acetate
SMILESCC(=O)[O-].CC[n+]1ccc2c(C)c3[nH]c4ccc(O)cc4c3c(C)c2c1
InChIInChI=1S/C19H18N2O.C2H4O2/c1-4-21-8-7-14-12(3)19-18(11(2)16(14)10-21)15-9-13(22)5-6-17(15)20-19;1-2(3)4/h5-10,22H,4H2,1-3H3;1H3,(H,3,4)
InChIKeyWKGUXODNZRETGT-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.86
Rot. Bonds1

About 2-ethyl-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-9-ol acetate

2-ethyl-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-9-ol acetate (PubChem CID 3085419) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-ethyl-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-9-ol acetate.

Molecular Properties

Compound Name2-ethyl-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-9-ol acetate
PubChem CID3085419
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name2-ethyl-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-9-ol acetate
SMILESCC(=O)[O-].CC[n+]1ccc2c(C)c3[nH]c4ccc(O)cc4c3c(C)c2c1
InChIInChI=1S/C19H18N2O.C2H4O2/c1-4-21-8-7-14-12(3)19-18(11(2)16(14)10-21)15-9-13(22)5-6-17(15)20-19;1-2(3)4/h5-10,22H,4H2,1-3H3;1H3,(H,3,4)
InChIKeyWKGUXODNZRETGT-UHFFFAOYSA-N
XLogP2.86
TPSA80.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethyl-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-9-ol acetate?
The IUPAC name of 2-ethyl-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-9-ol acetate (CID 3085419) is 2-ethyl-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-9-ol acetate.
What is the SMILES notation for 2-ethyl-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-9-ol acetate?
The canonical SMILES for 2-ethyl-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-9-ol acetate is CC(=O)[O-].CC[n+]1ccc2c(C)c3[nH]c4ccc(O)cc4c3c(C)c2c1.
What is the InChIKey of 2-ethyl-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-9-ol acetate?
The InChIKey is WKGUXODNZRETGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O.C2H4O2/c1-4-21-8-7-14-12(3)19-18(11(2)16(14)10-21)15-9-13(22)5-6-17(15)20-19;1-2(3)4/h5-10,22H,4H2,1-3H3;1H3,(H,3,4).
What are the key properties of 2-ethyl-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-9-ol acetate?
2-ethyl-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-9-ol acetate has a molecular weight of 350.42 g/mol, XLogP of 2.86, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-9-ol acetate is sourced from PubChem (CID 3085419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).