(3S,4R,5S)-2-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol bromide

C22H23BrN2O4 — CID 46874352

IUPAC(3S,4R,5S)-2-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol bromide
SMILESCc1c2cc[n+](C3O[C@@H](CO)[C@H](O)[C@@H]3O)cc2c(C)c2c1[nH]c1ccccc12.[Br-]
InChIInChI=1S/C22H22N2O4.BrH/c1-11-15-9-24(22-21(27)20(26)17(10-25)28-22)8-7-13(15)12(2)19-18(11)14-5-3-4-6-16(14)23-19;/h3-9,17,20-22,25-27H,10H2,1-2H3;1H/t17-,20-,21-,22?;/m0./s1
InChIKeyWYUIFWSHUKGWPZ-MGTGITJXSA-N
MW459.34 g/mol
LogP-1.01
Rot. Bonds2

About (3S,4R,5S)-2-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol bromide

(3S,4R,5S)-2-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol bromide (PubChem CID 46874352) has the molecular formula C22H23BrN2O4 and a molecular weight of 459.34 g/mol. Its IUPAC name is (3S,4R,5S)-2-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol bromide.

Molecular Properties

Compound Name(3S,4R,5S)-2-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol bromide
PubChem CID46874352
Molecular FormulaC22H23BrN2O4
Molecular Weight459.34 g/mol
Exact Mass458.08
IUPAC Name(3S,4R,5S)-2-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol bromide
SMILESCc1c2cc[n+](C3O[C@@H](CO)[C@H](O)[C@@H]3O)cc2c(C)c2c1[nH]c1ccccc12.[Br-]
InChIInChI=1S/C22H22N2O4.BrH/c1-11-15-9-24(22-21(27)20(26)17(10-25)28-22)8-7-13(15)12(2)19-18(11)14-5-3-4-6-16(14)23-19;/h3-9,17,20-22,25-27H,10H2,1-2H3;1H/t17-,20-,21-,22?;/m0./s1
InChIKeyWYUIFWSHUKGWPZ-MGTGITJXSA-N
XLogP-1.01
TPSA89.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 5-1.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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,5S)-2-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol bromide?
The IUPAC name of (3S,4R,5S)-2-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol bromide (CID 46874352) is (3S,4R,5S)-2-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol bromide.
What is the SMILES notation for (3S,4R,5S)-2-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol bromide?
The canonical SMILES for (3S,4R,5S)-2-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol bromide is Cc1c2cc[n+](C3O[C@@H](CO)[C@H](O)[C@@H]3O)cc2c(C)c2c1[nH]c1ccccc12.[Br-].
What is the InChIKey of (3S,4R,5S)-2-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol bromide?
The InChIKey is WYUIFWSHUKGWPZ-MGTGITJXSA-N. The full InChI is InChI=1S/C22H22N2O4.BrH/c1-11-15-9-24(22-21(27)20(26)17(10-25)28-22)8-7-13(15)12(2)19-18(11)14-5-3-4-6-16(14)23-19;/h3-9,17,20-22,25-27H,10H2,1-2H3;1H/t17-,20-,21-,22?;/m0./s1.
What are the key properties of (3S,4R,5S)-2-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol bromide?
(3S,4R,5S)-2-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol bromide has a molecular weight of 459.34 g/mol, XLogP of -1.01, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-2-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol bromide is sourced from PubChem (CID 46874352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).