2-[(9-hydroxy-2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-10-yl)imino]propanoic acid

C21H20N3O3+ — CID 5491001

IUPAC2-[(9-hydroxy-2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-10-yl)imino]propanoic acid
SMILESC/C(=N\c1c(O)ccc2[nH]c3c(C)c4cc[n+](C)cc4c(C)c3c12)C(=O)O
InChIInChI=1S/C21H19N3O3/c1-10-14-9-24(4)8-7-13(14)11(2)19-17(10)18-15(23-19)5-6-16(25)20(18)22-12(3)21(26)27/h5-9H,1-4H3,(H2,25,26,27)/p+1/b22-12+
InChIKeyBRDFOHCZYLXEGE-WSDLNYQXSA-O
MW362.41 g/mol
LogP3.80
Rot. Bonds2

About 2-[(9-hydroxy-2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-10-yl)imino]propanoic acid

2-[(9-hydroxy-2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-10-yl)imino]propanoic acid (PubChem CID 5491001) has the molecular formula C21H20N3O3+ and a molecular weight of 362.41 g/mol. Its IUPAC name is 2-[(9-hydroxy-2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-10-yl)imino]propanoic acid.

Molecular Properties

Compound Name2-[(9-hydroxy-2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-10-yl)imino]propanoic acid
PubChem CID5491001
Molecular FormulaC21H20N3O3+
Molecular Weight362.41 g/mol
Exact Mass362.15
IUPAC Name2-[(9-hydroxy-2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-10-yl)imino]propanoic acid
SMILESC/C(=N\c1c(O)ccc2[nH]c3c(C)c4cc[n+](C)cc4c(C)c3c12)C(=O)O
InChIInChI=1S/C21H19N3O3/c1-10-14-9-24(4)8-7-13(14)11(2)19-17(10)18-15(23-19)5-6-16(25)20(18)22-12(3)21(26)27/h5-9H,1-4H3,(H2,25,26,27)/p+1/b22-12+
InChIKeyBRDFOHCZYLXEGE-WSDLNYQXSA-O
XLogP3.80
TPSA89.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[(9-hydroxy-2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-10-yl)imino]propanoic acid?
The IUPAC name of 2-[(9-hydroxy-2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-10-yl)imino]propanoic acid (CID 5491001) is 2-[(9-hydroxy-2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-10-yl)imino]propanoic acid.
What is the SMILES notation for 2-[(9-hydroxy-2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-10-yl)imino]propanoic acid?
The canonical SMILES for 2-[(9-hydroxy-2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-10-yl)imino]propanoic acid is C/C(=N\c1c(O)ccc2[nH]c3c(C)c4cc[n+](C)cc4c(C)c3c12)C(=O)O.
What is the InChIKey of 2-[(9-hydroxy-2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-10-yl)imino]propanoic acid?
The InChIKey is BRDFOHCZYLXEGE-WSDLNYQXSA-O. The full InChI is InChI=1S/C21H19N3O3/c1-10-14-9-24(4)8-7-13(14)11(2)19-17(10)18-15(23-19)5-6-16(25)20(18)22-12(3)21(26)27/h5-9H,1-4H3,(H2,25,26,27)/p+1/b22-12+.
What are the key properties of 2-[(9-hydroxy-2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-10-yl)imino]propanoic acid?
2-[(9-hydroxy-2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-10-yl)imino]propanoic acid has a molecular weight of 362.41 g/mol, XLogP of 3.80, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9-hydroxy-2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-10-yl)imino]propanoic acid is sourced from PubChem (CID 5491001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).