2-[2-(2-aminoethoxy)ethyl]-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-9-ol chloride

C21H24ClN3O2 — CID 90682277

IUPAC2-[2-(2-aminoethoxy)ethyl]-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-9-ol chloride
SMILESCc1c2cc[n+](CCOCCN)cc2c(C)c2c1[nH]c1ccc(O)cc12.[Cl-]
InChIInChI=1S/C21H23N3O2.ClH/c1-13-18-12-24(8-10-26-9-6-22)7-5-16(18)14(2)21-20(13)17-11-15(25)3-4-19(17)23-21;/h3-5,7,11-12,25H,6,8-10,22H2,1-2H3;1H
InChIKeyWLYISEVXYFAALU-UHFFFAOYSA-N
MW385.90 g/mol
LogP0.06
Rot. Bonds5

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

2-[2-(2-aminoethoxy)ethyl]-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-9-ol chloride (PubChem CID 90682277) has the molecular formula C21H24ClN3O2 and a molecular weight of 385.90 g/mol. Its IUPAC name is 2-[2-(2-aminoethoxy)ethyl]-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-9-ol chloride.

Molecular Properties

Compound Name2-[2-(2-aminoethoxy)ethyl]-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-9-ol chloride
PubChem CID90682277
Molecular FormulaC21H24ClN3O2
Molecular Weight385.90 g/mol
Exact Mass385.16
IUPAC Name2-[2-(2-aminoethoxy)ethyl]-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-9-ol chloride
SMILESCc1c2cc[n+](CCOCCN)cc2c(C)c2c1[nH]c1ccc(O)cc12.[Cl-]
InChIInChI=1S/C21H23N3O2.ClH/c1-13-18-12-24(8-10-26-9-6-22)7-5-16(18)14(2)21-20(13)17-11-15(25)3-4-19(17)23-21;/h3-5,7,11-12,25H,6,8-10,22H2,1-2H3;1H
InChIKeyWLYISEVXYFAALU-UHFFFAOYSA-N
XLogP0.06
TPSA75.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Roxindole
CID 219050
Elliptinium Acetate
CID 42722
9-Hydroxyellipticine
CID 91643
9-Methoxy-5,11-Dimethyl-6H-Pyrido(4,3-B)Carbazole
CID 72512
9-Hydroxy-2,5,11-trimethyl-6H-pyrido(4,3-b)carbazolium
CID 42723
9-Methoxy-2-methylellipticinium acetate
CID 362973
Datelliptium Chloride
CID 72034
6H-Pyrido(4,3-b)carbazol-9-ol, 1-((3-(diethylamino)propyl)amino)-5-methyl-
CID 149479
6H-Pyrido(4,3-b)carbazol-9-ol, 1-((3-(diethylamino)propyl)amino)-5,11-dimethyl-
CID 149480
6H-Pyrido(4,3-b)carbazol-9-ol, 1-((3-(diethylamino)propyl)amino)-5,6,11-trimethyl-, hydrate
CID 3068873
S-16020
CID 177330
3-(9-Methoxy-5,11-dimethylpyrido(4,3-b)carbazol-6-yl)propan-1-amine
CID 425818

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-aminoethoxy)ethyl]-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-9-ol chloride?
The IUPAC name of 2-[2-(2-aminoethoxy)ethyl]-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-9-ol chloride (CID 90682277) is 2-[2-(2-aminoethoxy)ethyl]-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-9-ol chloride.
What is the SMILES notation for 2-[2-(2-aminoethoxy)ethyl]-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-9-ol chloride?
The canonical SMILES for 2-[2-(2-aminoethoxy)ethyl]-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-9-ol chloride is Cc1c2cc[n+](CCOCCN)cc2c(C)c2c1[nH]c1ccc(O)cc12.[Cl-].
What is the InChIKey of 2-[2-(2-aminoethoxy)ethyl]-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-9-ol chloride?
The InChIKey is WLYISEVXYFAALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2.ClH/c1-13-18-12-24(8-10-26-9-6-22)7-5-16(18)14(2)21-20(13)17-11-15(25)3-4-19(17)23-21;/h3-5,7,11-12,25H,6,8-10,22H2,1-2H3;1H.
What are the key properties of 2-[2-(2-aminoethoxy)ethyl]-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-9-ol chloride?
2-[2-(2-aminoethoxy)ethyl]-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-9-ol chloride has a molecular weight of 385.90 g/mol, XLogP of 0.06, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-aminoethoxy)ethyl]-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-9-ol chloride is sourced from PubChem (CID 90682277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).