(6-carboxy-3,4,5-trihydroxyoxan-2-yl)-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium

C23H28ClN2O6S+ — CID 154700059

IUPAC(6-carboxy-3,4,5-trihydroxyoxan-2-yl)-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium
SMILESC[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)C1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C23H27ClN2O6S/c1-26(2,22-20(29)18(27)19(28)21(32-22)23(30)31)11-5-10-25-14-6-3-4-7-16(14)33-17-9-8-13(24)12-15(17)25/h3-4,6-9,12,18-22,27-29H,5,10-11H2,1-2H3/p+1
InChIKeyWOWWOPLXFLBDAN-UHFFFAOYSA-O
MW496.01 g/mol
LogP2.30
Rot. Bonds6

About (6-carboxy-3,4,5-trihydroxyoxan-2-yl)-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium

(6-carboxy-3,4,5-trihydroxyoxan-2-yl)-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium (PubChem CID 154700059) has the molecular formula C23H28ClN2O6S+ and a molecular weight of 496.01 g/mol. Its IUPAC name is (6-carboxy-3,4,5-trihydroxyoxan-2-yl)-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium.

Molecular Properties

Compound Name(6-carboxy-3,4,5-trihydroxyoxan-2-yl)-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium
PubChem CID154700059
Molecular FormulaC23H28ClN2O6S+
Molecular Weight496.01 g/mol
Exact Mass495.14
IUPAC Name(6-carboxy-3,4,5-trihydroxyoxan-2-yl)-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium
SMILESC[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)C1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C23H27ClN2O6S/c1-26(2,22-20(29)18(27)19(28)21(32-22)23(30)31)11-5-10-25-14-6-3-4-7-16(14)33-17-9-8-13(24)12-15(17)25/h3-4,6-9,12,18-22,27-29H,5,10-11H2,1-2H3/p+1
InChIKeyWOWWOPLXFLBDAN-UHFFFAOYSA-O
XLogP2.30
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.01
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-carboxy-3,4,5-trihydroxyoxan-2-yl)-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium?
The IUPAC name of (6-carboxy-3,4,5-trihydroxyoxan-2-yl)-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium (CID 154700059) is (6-carboxy-3,4,5-trihydroxyoxan-2-yl)-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium.
What is the SMILES notation for (6-carboxy-3,4,5-trihydroxyoxan-2-yl)-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium?
The canonical SMILES for (6-carboxy-3,4,5-trihydroxyoxan-2-yl)-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium is C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)C1OC(C(=O)O)C(O)C(O)C1O.
What is the InChIKey of (6-carboxy-3,4,5-trihydroxyoxan-2-yl)-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium?
The InChIKey is WOWWOPLXFLBDAN-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H27ClN2O6S/c1-26(2,22-20(29)18(27)19(28)21(32-22)23(30)31)11-5-10-25-14-6-3-4-7-16(14)33-17-9-8-13(24)12-15(17)25/h3-4,6-9,12,18-22,27-29H,5,10-11H2,1-2H3/p+1.
What are the key properties of (6-carboxy-3,4,5-trihydroxyoxan-2-yl)-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium?
(6-carboxy-3,4,5-trihydroxyoxan-2-yl)-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium has a molecular weight of 496.01 g/mol, XLogP of 2.30, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-carboxy-3,4,5-trihydroxyoxan-2-yl)-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium is sourced from PubChem (CID 154700059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).