(3S,4R,5R)-2-(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)oxane-3,4,5-triol bromide

C22H23BrN2O5 — CID 70370800

IUPAC(3S,4R,5R)-2-(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)oxane-3,4,5-triol bromide
SMILESCc1c2cc[n+](C3OC[C@@H](O)[C@@H](O)[C@@H]3O)cc2c(C)c2c1[nH]c1ccc(O)cc12.[Br-]
InChIInChI=1S/C22H22N2O5.BrH/c1-10-15-8-24(22-21(28)20(27)17(26)9-29-22)6-5-13(15)11(2)19-18(10)14-7-12(25)3-4-16(14)23-19;/h3-8,17,20-22,25-28H,9H2,1-2H3;1H/t17-,20-,21+,22?;/m1./s1
InChIKeyOKNKQPUDKRCBIK-TZKXTXLDSA-N
MW475.34 g/mol
LogP-1.30
Rot. Bonds1

About (3S,4R,5R)-2-(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)oxane-3,4,5-triol bromide

(3S,4R,5R)-2-(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)oxane-3,4,5-triol bromide (PubChem CID 70370800) has the molecular formula C22H23BrN2O5 and a molecular weight of 475.34 g/mol. Its IUPAC name is (3S,4R,5R)-2-(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)oxane-3,4,5-triol bromide.

Molecular Properties

Compound Name(3S,4R,5R)-2-(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)oxane-3,4,5-triol bromide
PubChem CID70370800
Molecular FormulaC22H23BrN2O5
Molecular Weight475.34 g/mol
Exact Mass474.08
IUPAC Name(3S,4R,5R)-2-(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)oxane-3,4,5-triol bromide
SMILESCc1c2cc[n+](C3OC[C@@H](O)[C@@H](O)[C@@H]3O)cc2c(C)c2c1[nH]c1ccc(O)cc12.[Br-]
InChIInChI=1S/C22H22N2O5.BrH/c1-10-15-8-24(22-21(28)20(27)17(26)9-29-22)6-5-13(15)11(2)19-18(10)14-7-12(25)3-4-16(14)23-19;/h3-8,17,20-22,25-28H,9H2,1-2H3;1H/t17-,20-,21+,22?;/m1./s1
InChIKeyOKNKQPUDKRCBIK-TZKXTXLDSA-N
XLogP-1.30
TPSA109.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.34
LogP ≤ 5-1.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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 (3S,4R,5R)-2-(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)oxane-3,4,5-triol bromide?
The IUPAC name of (3S,4R,5R)-2-(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)oxane-3,4,5-triol bromide (CID 70370800) is (3S,4R,5R)-2-(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)oxane-3,4,5-triol bromide.
What is the SMILES notation for (3S,4R,5R)-2-(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)oxane-3,4,5-triol bromide?
The canonical SMILES for (3S,4R,5R)-2-(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)oxane-3,4,5-triol bromide is Cc1c2cc[n+](C3OC[C@@H](O)[C@@H](O)[C@@H]3O)cc2c(C)c2c1[nH]c1ccc(O)cc12.[Br-].
What is the InChIKey of (3S,4R,5R)-2-(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)oxane-3,4,5-triol bromide?
The InChIKey is OKNKQPUDKRCBIK-TZKXTXLDSA-N. The full InChI is InChI=1S/C22H22N2O5.BrH/c1-10-15-8-24(22-21(28)20(27)17(26)9-29-22)6-5-13(15)11(2)19-18(10)14-7-12(25)3-4-16(14)23-19;/h3-8,17,20-22,25-28H,9H2,1-2H3;1H/t17-,20-,21+,22?;/m1./s1.
What are the key properties of (3S,4R,5R)-2-(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)oxane-3,4,5-triol bromide?
(3S,4R,5R)-2-(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)oxane-3,4,5-triol bromide has a molecular weight of 475.34 g/mol, XLogP of -1.30, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-2-(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)oxane-3,4,5-triol bromide is sourced from PubChem (CID 70370800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).