3-(9-methoxy-5,11-dimethyl-2H-pyrido[4,3-b]carbazol-6-ium-6-yl)propan-1-amine chloride

C21H24ClN3O — CID 5458388

IUPAC3-(9-methoxy-5,11-dimethyl-2H-pyrido[4,3-b]carbazol-6-ium-6-yl)propan-1-amine chloride
SMILESCOc1ccc2c(c1)c1c(C)c3c[nH]ccc3c(C)c1[n+]2CCCN.[Cl-]
InChIInChI=1S/C21H23N3O.ClH/c1-13-18-12-23-9-7-16(18)14(2)21-20(13)17-11-15(25-3)5-6-19(17)24(21)10-4-8-22;/h5-7,9,11-12H,4,8,10,22H2,1-3H3;1H
InChIKeyVFENHZVXEDVOAK-UHFFFAOYSA-N
MW369.90 g/mol
LogP0.74
Rot. Bonds4

About 3-(9-methoxy-5,11-dimethyl-2H-pyrido[4,3-b]carbazol-6-ium-6-yl)propan-1-amine chloride

3-(9-methoxy-5,11-dimethyl-2H-pyrido[4,3-b]carbazol-6-ium-6-yl)propan-1-amine chloride (PubChem CID 5458388) has the molecular formula C21H24ClN3O and a molecular weight of 369.90 g/mol. Its IUPAC name is 3-(9-methoxy-5,11-dimethyl-2H-pyrido[4,3-b]carbazol-6-ium-6-yl)propan-1-amine chloride.

Molecular Properties

Compound Name3-(9-methoxy-5,11-dimethyl-2H-pyrido[4,3-b]carbazol-6-ium-6-yl)propan-1-amine chloride
PubChem CID5458388
Molecular FormulaC21H24ClN3O
Molecular Weight369.90 g/mol
Exact Mass369.16
IUPAC Name3-(9-methoxy-5,11-dimethyl-2H-pyrido[4,3-b]carbazol-6-ium-6-yl)propan-1-amine chloride
SMILESCOc1ccc2c(c1)c1c(C)c3c[nH]ccc3c(C)c1[n+]2CCCN.[Cl-]
InChIInChI=1S/C21H23N3O.ClH/c1-13-18-12-23-9-7-16(18)14(2)21-20(13)17-11-15(25-3)5-6-19(17)24(21)10-4-8-22;/h5-7,9,11-12H,4,8,10,22H2,1-3H3;1H
InChIKeyVFENHZVXEDVOAK-UHFFFAOYSA-N
XLogP0.74
TPSA54.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.90
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-(9-methoxy-5,11-dimethyl-2H-pyrido[4,3-b]carbazol-6-ium-6-yl)propan-1-amine chloride?
The IUPAC name of 3-(9-methoxy-5,11-dimethyl-2H-pyrido[4,3-b]carbazol-6-ium-6-yl)propan-1-amine chloride (CID 5458388) is 3-(9-methoxy-5,11-dimethyl-2H-pyrido[4,3-b]carbazol-6-ium-6-yl)propan-1-amine chloride.
What is the SMILES notation for 3-(9-methoxy-5,11-dimethyl-2H-pyrido[4,3-b]carbazol-6-ium-6-yl)propan-1-amine chloride?
The canonical SMILES for 3-(9-methoxy-5,11-dimethyl-2H-pyrido[4,3-b]carbazol-6-ium-6-yl)propan-1-amine chloride is COc1ccc2c(c1)c1c(C)c3c[nH]ccc3c(C)c1[n+]2CCCN.[Cl-].
What is the InChIKey of 3-(9-methoxy-5,11-dimethyl-2H-pyrido[4,3-b]carbazol-6-ium-6-yl)propan-1-amine chloride?
The InChIKey is VFENHZVXEDVOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O.ClH/c1-13-18-12-23-9-7-16(18)14(2)21-20(13)17-11-15(25-3)5-6-19(17)24(21)10-4-8-22;/h5-7,9,11-12H,4,8,10,22H2,1-3H3;1H.
What are the key properties of 3-(9-methoxy-5,11-dimethyl-2H-pyrido[4,3-b]carbazol-6-ium-6-yl)propan-1-amine chloride?
3-(9-methoxy-5,11-dimethyl-2H-pyrido[4,3-b]carbazol-6-ium-6-yl)propan-1-amine chloride has a molecular weight of 369.90 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-methoxy-5,11-dimethyl-2H-pyrido[4,3-b]carbazol-6-ium-6-yl)propan-1-amine chloride is sourced from PubChem (CID 5458388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).