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

C25H27N3O5 — CID 5490997

IUPAC2-[(9-hydroxy-2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-10-yl)imino]-3-methylbutanoic acid acetate
SMILESCC(=O)[O-].Cc1c2cc[n+](C)cc2c(C)c2c1[nH]c1ccc(O)c(/N=C(/C(=O)O)C(C)C)c12
InChIInChI=1S/C23H23N3O3.C2H4O2/c1-11(2)20(23(28)29)25-22-17(27)7-6-16-19(22)18-12(3)15-10-26(5)9-8-14(15)13(4)21(18)24-16;1-2(3)4/h6-11H,1-5H3,(H2,27,28,29);1H3,(H,3,4)/b25-20+;
InChIKeyLIRPDAHQDOITDO-UDLBSFQBSA-N
MW449.51 g/mol
LogP3.19
Rot. Bonds3

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

2-[(9-hydroxy-2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-10-yl)imino]-3-methylbutanoic acid acetate (PubChem CID 5490997) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is 2-[(9-hydroxy-2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-10-yl)imino]-3-methylbutanoic acid acetate.

Molecular Properties

Compound Name2-[(9-hydroxy-2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-10-yl)imino]-3-methylbutanoic acid acetate
PubChem CID5490997
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name2-[(9-hydroxy-2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-10-yl)imino]-3-methylbutanoic acid acetate
SMILESCC(=O)[O-].Cc1c2cc[n+](C)cc2c(C)c2c1[nH]c1ccc(O)c(/N=C(/C(=O)O)C(C)C)c12
InChIInChI=1S/C23H23N3O3.C2H4O2/c1-11(2)20(23(28)29)25-22-17(27)7-6-16-19(22)18-12(3)15-10-26(5)9-8-14(15)13(4)21(18)24-16;1-2(3)4/h6-11H,1-5H3,(H2,27,28,29);1H3,(H,3,4)/b25-20+;
InChIKeyLIRPDAHQDOITDO-UDLBSFQBSA-N
XLogP3.19
TPSA129.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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]-3-methylbutanoic acid acetate?
The IUPAC name of 2-[(9-hydroxy-2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-10-yl)imino]-3-methylbutanoic acid acetate (CID 5490997) is 2-[(9-hydroxy-2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-10-yl)imino]-3-methylbutanoic acid acetate.
What is the SMILES notation for 2-[(9-hydroxy-2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-10-yl)imino]-3-methylbutanoic acid acetate?
The canonical SMILES for 2-[(9-hydroxy-2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-10-yl)imino]-3-methylbutanoic acid acetate is CC(=O)[O-].Cc1c2cc[n+](C)cc2c(C)c2c1[nH]c1ccc(O)c(/N=C(/C(=O)O)C(C)C)c12.
What is the InChIKey of 2-[(9-hydroxy-2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-10-yl)imino]-3-methylbutanoic acid acetate?
The InChIKey is LIRPDAHQDOITDO-UDLBSFQBSA-N. The full InChI is InChI=1S/C23H23N3O3.C2H4O2/c1-11(2)20(23(28)29)25-22-17(27)7-6-16-19(22)18-12(3)15-10-26(5)9-8-14(15)13(4)21(18)24-16;1-2(3)4/h6-11H,1-5H3,(H2,27,28,29);1H3,(H,3,4)/b25-20+;.
What are the key properties of 2-[(9-hydroxy-2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-10-yl)imino]-3-methylbutanoic acid acetate?
2-[(9-hydroxy-2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-10-yl)imino]-3-methylbutanoic acid acetate has a molecular weight of 449.51 g/mol, XLogP of 3.19, 3 rotatable bonds, 3 hydrogen bond donors, and 5 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]-3-methylbutanoic acid acetate is sourced from PubChem (CID 5490997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).