2-(5-aminopentyl)-5,6,11-trimethylpyrido[4,3-b]carbazol-2-ium-9-ol chloride

C23H28ClN3O — CID 90682269

IUPAC2-(5-aminopentyl)-5,6,11-trimethylpyrido[4,3-b]carbazol-2-ium-9-ol chloride
SMILESCc1c2c[n+](CCCCCN)ccc2c(C)c2c1c1cc(O)ccc1n2C.[Cl-]
InChIInChI=1S/C23H27N3O.ClH/c1-15-20-14-26(11-6-4-5-10-24)12-9-18(20)16(2)23-22(15)19-13-17(27)7-8-21(19)25(23)3;/h7-9,12-14H,4-6,10-11,24H2,1-3H3;1H
InChIKeyCXEYXZQTLMDDAX-UHFFFAOYSA-N
MW397.95 g/mol
LogP1.23
Rot. Bonds5

About 2-(5-aminopentyl)-5,6,11-trimethylpyrido[4,3-b]carbazol-2-ium-9-ol chloride

2-(5-aminopentyl)-5,6,11-trimethylpyrido[4,3-b]carbazol-2-ium-9-ol chloride (PubChem CID 90682269) has the molecular formula C23H28ClN3O and a molecular weight of 397.95 g/mol. Its IUPAC name is 2-(5-aminopentyl)-5,6,11-trimethylpyrido[4,3-b]carbazol-2-ium-9-ol chloride.

Molecular Properties

Compound Name2-(5-aminopentyl)-5,6,11-trimethylpyrido[4,3-b]carbazol-2-ium-9-ol chloride
PubChem CID90682269
Molecular FormulaC23H28ClN3O
Molecular Weight397.95 g/mol
Exact Mass397.19
IUPAC Name2-(5-aminopentyl)-5,6,11-trimethylpyrido[4,3-b]carbazol-2-ium-9-ol chloride
SMILESCc1c2c[n+](CCCCCN)ccc2c(C)c2c1c1cc(O)ccc1n2C.[Cl-]
InChIInChI=1S/C23H27N3O.ClH/c1-15-20-14-26(11-6-4-5-10-24)12-9-18(20)16(2)23-22(15)19-13-17(27)7-8-21(19)25(23)3;/h7-9,12-14H,4-6,10-11,24H2,1-3H3;1H
InChIKeyCXEYXZQTLMDDAX-UHFFFAOYSA-N
XLogP1.23
TPSA55.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.95
LogP ≤ 51.23
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-(5-aminopentyl)-5,6,11-trimethylpyrido[4,3-b]carbazol-2-ium-9-ol chloride?
The IUPAC name of 2-(5-aminopentyl)-5,6,11-trimethylpyrido[4,3-b]carbazol-2-ium-9-ol chloride (CID 90682269) is 2-(5-aminopentyl)-5,6,11-trimethylpyrido[4,3-b]carbazol-2-ium-9-ol chloride.
What is the SMILES notation for 2-(5-aminopentyl)-5,6,11-trimethylpyrido[4,3-b]carbazol-2-ium-9-ol chloride?
The canonical SMILES for 2-(5-aminopentyl)-5,6,11-trimethylpyrido[4,3-b]carbazol-2-ium-9-ol chloride is Cc1c2c[n+](CCCCCN)ccc2c(C)c2c1c1cc(O)ccc1n2C.[Cl-].
What is the InChIKey of 2-(5-aminopentyl)-5,6,11-trimethylpyrido[4,3-b]carbazol-2-ium-9-ol chloride?
The InChIKey is CXEYXZQTLMDDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O.ClH/c1-15-20-14-26(11-6-4-5-10-24)12-9-18(20)16(2)23-22(15)19-13-17(27)7-8-21(19)25(23)3;/h7-9,12-14H,4-6,10-11,24H2,1-3H3;1H.
What are the key properties of 2-(5-aminopentyl)-5,6,11-trimethylpyrido[4,3-b]carbazol-2-ium-9-ol chloride?
2-(5-aminopentyl)-5,6,11-trimethylpyrido[4,3-b]carbazol-2-ium-9-ol chloride has a molecular weight of 397.95 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-aminopentyl)-5,6,11-trimethylpyrido[4,3-b]carbazol-2-ium-9-ol chloride is sourced from PubChem (CID 90682269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).