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

C20H18N3O3+ — CID 5490999

IUPAC2-[(9-hydroxy-2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-10-yl)imino]acetic acid
SMILESCc1c2cc[n+](C)cc2c(C)c2c1[nH]c1ccc(O)c(/N=C/C(=O)O)c12
InChIInChI=1S/C20H17N3O3/c1-10-13-9-23(3)7-6-12(13)11(2)19-17(10)18-14(22-19)4-5-15(24)20(18)21-8-16(25)26/h4-9H,1-3H3,(H2,24,25,26)/p+1/b21-8+
InChIKeyVVFRSJQEJDKMIC-ODCIPOBUSA-O
MW348.38 g/mol
LogP3.41
Rot. Bonds2

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

2-[(9-hydroxy-2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-10-yl)imino]acetic acid (PubChem CID 5490999) has the molecular formula C20H18N3O3+ and a molecular weight of 348.38 g/mol. Its IUPAC name is 2-[(9-hydroxy-2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-10-yl)imino]acetic acid.

Molecular Properties

Compound Name2-[(9-hydroxy-2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-10-yl)imino]acetic acid
PubChem CID5490999
Molecular FormulaC20H18N3O3+
Molecular Weight348.38 g/mol
Exact Mass348.13
IUPAC Name2-[(9-hydroxy-2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-10-yl)imino]acetic acid
SMILESCc1c2cc[n+](C)cc2c(C)c2c1[nH]c1ccc(O)c(/N=C/C(=O)O)c12
InChIInChI=1S/C20H17N3O3/c1-10-13-9-23(3)7-6-12(13)11(2)19-17(10)18-14(22-19)4-5-15(24)20(18)21-8-16(25)26/h4-9H,1-3H3,(H2,24,25,26)/p+1/b21-8+
InChIKeyVVFRSJQEJDKMIC-ODCIPOBUSA-O
XLogP3.41
TPSA89.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 53.41
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]acetic acid?
The IUPAC name of 2-[(9-hydroxy-2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-10-yl)imino]acetic acid (CID 5490999) is 2-[(9-hydroxy-2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-10-yl)imino]acetic 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]acetic acid?
The canonical SMILES for 2-[(9-hydroxy-2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-10-yl)imino]acetic acid is Cc1c2cc[n+](C)cc2c(C)c2c1[nH]c1ccc(O)c(/N=C/C(=O)O)c12.
What is the InChIKey of 2-[(9-hydroxy-2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-10-yl)imino]acetic acid?
The InChIKey is VVFRSJQEJDKMIC-ODCIPOBUSA-O. The full InChI is InChI=1S/C20H17N3O3/c1-10-13-9-23(3)7-6-12(13)11(2)19-17(10)18-14(22-19)4-5-15(24)20(18)21-8-16(25)26/h4-9H,1-3H3,(H2,24,25,26)/p+1/b21-8+.
What are the key properties of 2-[(9-hydroxy-2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-10-yl)imino]acetic acid?
2-[(9-hydroxy-2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-10-yl)imino]acetic acid has a molecular weight of 348.38 g/mol, XLogP of 3.41, 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]acetic acid is sourced from PubChem (CID 5490999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).