4-(5,11-dimethyl-10H-pyrido[3,4-b]carbazol-2-ium-2-yl)butanenitrile chloride

C21H20ClN3 — CID 70676740

IUPAC4-(5,11-dimethyl-10H-pyrido[3,4-b]carbazol-2-ium-2-yl)butanenitrile chloride
SMILESCc1c2c[n+](CCCC#N)ccc2c(C)c2c1[nH]c1ccccc12.[Cl-]
InChIInChI=1S/C21H19N3.ClH/c1-14-16-9-12-24(11-6-5-10-22)13-18(16)15(2)21-20(14)17-7-3-4-8-19(17)23-21;/h3-4,7-9,12-13H,5-6,11H2,1-2H3;1H
InChIKeyUSHYMHKOELQFHI-UHFFFAOYSA-N
MW349.87 g/mol
LogP1.69
Rot. Bonds3

About 4-(5,11-dimethyl-10H-pyrido[3,4-b]carbazol-2-ium-2-yl)butanenitrile chloride

4-(5,11-dimethyl-10H-pyrido[3,4-b]carbazol-2-ium-2-yl)butanenitrile chloride (PubChem CID 70676740) has the molecular formula C21H20ClN3 and a molecular weight of 349.87 g/mol. Its IUPAC name is 4-(5,11-dimethyl-10H-pyrido[3,4-b]carbazol-2-ium-2-yl)butanenitrile chloride.

Molecular Properties

Compound Name4-(5,11-dimethyl-10H-pyrido[3,4-b]carbazol-2-ium-2-yl)butanenitrile chloride
PubChem CID70676740
Molecular FormulaC21H20ClN3
Molecular Weight349.87 g/mol
Exact Mass349.13
IUPAC Name4-(5,11-dimethyl-10H-pyrido[3,4-b]carbazol-2-ium-2-yl)butanenitrile chloride
SMILESCc1c2c[n+](CCCC#N)ccc2c(C)c2c1[nH]c1ccccc12.[Cl-]
InChIInChI=1S/C21H19N3.ClH/c1-14-16-9-12-24(11-6-5-10-22)13-18(16)15(2)21-20(14)17-7-3-4-8-19(17)23-21;/h3-4,7-9,12-13H,5-6,11H2,1-2H3;1H
InChIKeyUSHYMHKOELQFHI-UHFFFAOYSA-N
XLogP1.69
TPSA43.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.87
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

5,11-dimethyl-2-propyl-6H-pyrido[4,3-b]carbazol-2-ium;hydrobromide
CID 158096242
2-(5-azidopentyl)-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium
CID 121242027
2-[2-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)ethoxy]ethanamine
CID 90682276
2-benzyl-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium bromide
CID 71683150
2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium;hydroiodide
CID 161443483
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 121241710
2-[2-(2-aminoethoxy)ethyl]-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-9-ol chloride
CID 90682277
(3S,4R,5S)-2-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol bromide
CID 46874352
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
azane;5,11-dimethyl-6H-pyrido[4,3-b]carbazole
CID 118981774
methyl 11-methyl-2-[2-[2-(methylcarbamoylamino)ethoxy]ethyl]-6H-pyrido[4,3-b]carbazol-2-ium-5-carboxylate
CID 134139601

Frequently Asked Questions

What is the IUPAC name of 4-(5,11-dimethyl-10H-pyrido[3,4-b]carbazol-2-ium-2-yl)butanenitrile chloride?
The IUPAC name of 4-(5,11-dimethyl-10H-pyrido[3,4-b]carbazol-2-ium-2-yl)butanenitrile chloride (CID 70676740) is 4-(5,11-dimethyl-10H-pyrido[3,4-b]carbazol-2-ium-2-yl)butanenitrile chloride.
What is the SMILES notation for 4-(5,11-dimethyl-10H-pyrido[3,4-b]carbazol-2-ium-2-yl)butanenitrile chloride?
The canonical SMILES for 4-(5,11-dimethyl-10H-pyrido[3,4-b]carbazol-2-ium-2-yl)butanenitrile chloride is Cc1c2c[n+](CCCC#N)ccc2c(C)c2c1[nH]c1ccccc12.[Cl-].
What is the InChIKey of 4-(5,11-dimethyl-10H-pyrido[3,4-b]carbazol-2-ium-2-yl)butanenitrile chloride?
The InChIKey is USHYMHKOELQFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3.ClH/c1-14-16-9-12-24(11-6-5-10-22)13-18(16)15(2)21-20(14)17-7-3-4-8-19(17)23-21;/h3-4,7-9,12-13H,5-6,11H2,1-2H3;1H.
What are the key properties of 4-(5,11-dimethyl-10H-pyrido[3,4-b]carbazol-2-ium-2-yl)butanenitrile chloride?
4-(5,11-dimethyl-10H-pyrido[3,4-b]carbazol-2-ium-2-yl)butanenitrile chloride has a molecular weight of 349.87 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,11-dimethyl-10H-pyrido[3,4-b]carbazol-2-ium-2-yl)butanenitrile chloride is sourced from PubChem (CID 70676740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).