[6-(dimethylamino)-9-[2-[2-[2-hydroxy-3-methoxy-6-(methylcarbamoyl)phenyl]-6-methoxy-3-(methylcarbamoyl)phenoxy]carbonylphenyl]xanthen-3-ylidene]-dimethylazanium chloride

C42H41ClN4O8 — CID 52938936

IUPAC[6-(dimethylamino)-9-[2-[2-[2-hydroxy-3-methoxy-6-(methylcarbamoyl)phenyl]-6-methoxy-3-(methylcarbamoyl)phenoxy]carbonylphenyl]xanthen-3-ylidene]-dimethylazanium chloride
SMILESCNC(=O)c1ccc(OC)c(O)c1-c1c(C(=O)NC)ccc(OC)c1OC(=O)c1ccccc1-c1c2ccc(=[N+](C)C)cc-2oc2cc(N(C)C)ccc12.[Cl-]
InChIInChI=1S/C42H40N4O8.ClH/c1-43-40(48)29-17-19-31(51-7)38(47)36(29)37-30(41(49)44-2)18-20-32(52-8)39(37)54-42(50)26-12-10-9-11-25(26)35-27-15-13-23(45(3)4)21-33(27)53-34-22-24(46(5)6)14-16-28(34)35;/h9-22H,1-8H3,(H2-,43,44,47,48,49);1H
InChIKeyHOUXPYUNCWJMDW-UHFFFAOYSA-N
MW765.26 g/mol
LogP2.63
Rot. Bonds9

About [6-(dimethylamino)-9-[2-[2-[2-hydroxy-3-methoxy-6-(methylcarbamoyl)phenyl]-6-methoxy-3-(methylcarbamoyl)phenoxy]carbonylphenyl]xanthen-3-ylidene]-dimethylazanium chloride

[6-(dimethylamino)-9-[2-[2-[2-hydroxy-3-methoxy-6-(methylcarbamoyl)phenyl]-6-methoxy-3-(methylcarbamoyl)phenoxy]carbonylphenyl]xanthen-3-ylidene]-dimethylazanium chloride (PubChem CID 52938936) has the molecular formula C42H41ClN4O8 and a molecular weight of 765.26 g/mol. Its IUPAC name is [6-(dimethylamino)-9-[2-[2-[2-hydroxy-3-methoxy-6-(methylcarbamoyl)phenyl]-6-methoxy-3-(methylcarbamoyl)phenoxy]carbonylphenyl]xanthen-3-ylidene]-dimethylazanium chloride.

Molecular Properties

Compound Name[6-(dimethylamino)-9-[2-[2-[2-hydroxy-3-methoxy-6-(methylcarbamoyl)phenyl]-6-methoxy-3-(methylcarbamoyl)phenoxy]carbonylphenyl]xanthen-3-ylidene]-dimethylazanium chloride
PubChem CID52938936
Molecular FormulaC42H41ClN4O8
Molecular Weight765.26 g/mol
Exact Mass764.26
IUPAC Name[6-(dimethylamino)-9-[2-[2-[2-hydroxy-3-methoxy-6-(methylcarbamoyl)phenyl]-6-methoxy-3-(methylcarbamoyl)phenoxy]carbonylphenyl]xanthen-3-ylidene]-dimethylazanium chloride
SMILESCNC(=O)c1ccc(OC)c(O)c1-c1c(C(=O)NC)ccc(OC)c1OC(=O)c1ccccc1-c1c2ccc(=[N+](C)C)cc-2oc2cc(N(C)C)ccc12.[Cl-]
InChIInChI=1S/C42H40N4O8.ClH/c1-43-40(48)29-17-19-31(51-7)38(47)36(29)37-30(41(49)44-2)18-20-32(52-8)39(37)54-42(50)26-12-10-9-11-25(26)35-27-15-13-23(45(3)4)21-33(27)53-34-22-24(46(5)6)14-16-28(34)35;/h9-22H,1-8H3,(H2-,43,44,47,48,49);1H
InChIKeyHOUXPYUNCWJMDW-UHFFFAOYSA-N
XLogP2.63
TPSA142.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500765.26
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [6-(dimethylamino)-9-[2-[2-[2-hydroxy-3-methoxy-6-(methylcarbamoyl)phenyl]-6-methoxy-3-(methylcarbamoyl)phenoxy]carbonylphenyl]xanthen-3-ylidene]-dimethylazanium chloride with MolForge

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Related Compounds

[6-(dimethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 5009757
CID 175727431
CID 175727431
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-(ethylcarbamoyl)benzoate
CID 177387612
[9-(2-carboxyphenyl)-6-[ethyl(methyl)amino]xanthen-3-ylidene]-dimethylazanium
CID 168793597
[6-(dimethylamino)-9-(2-methylperoxycarbonyl-5-propanoylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 177369329
CID 59839451
CID 59839451
5-chlorosulfonyl-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 177399590
3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoic acid;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 169450249
[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-dimethylazanium
CID 58120347
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-isothiocyanatobenzoate;hydrochloride
CID 138401270
[6-(dimethylamino)-9-(2-methoxycarbonylphenyl)selenoxanthen-3-ylidene]-dimethylazanium
CID 11620293
[9-[2-carboxy-4-methoxy-5-[13-(2-methoxyphenyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 172541116

Frequently Asked Questions

What is the IUPAC name of [6-(dimethylamino)-9-[2-[2-[2-hydroxy-3-methoxy-6-(methylcarbamoyl)phenyl]-6-methoxy-3-(methylcarbamoyl)phenoxy]carbonylphenyl]xanthen-3-ylidene]-dimethylazanium chloride?
The IUPAC name of [6-(dimethylamino)-9-[2-[2-[2-hydroxy-3-methoxy-6-(methylcarbamoyl)phenyl]-6-methoxy-3-(methylcarbamoyl)phenoxy]carbonylphenyl]xanthen-3-ylidene]-dimethylazanium chloride (CID 52938936) is [6-(dimethylamino)-9-[2-[2-[2-hydroxy-3-methoxy-6-(methylcarbamoyl)phenyl]-6-methoxy-3-(methylcarbamoyl)phenoxy]carbonylphenyl]xanthen-3-ylidene]-dimethylazanium chloride.
What is the SMILES notation for [6-(dimethylamino)-9-[2-[2-[2-hydroxy-3-methoxy-6-(methylcarbamoyl)phenyl]-6-methoxy-3-(methylcarbamoyl)phenoxy]carbonylphenyl]xanthen-3-ylidene]-dimethylazanium chloride?
The canonical SMILES for [6-(dimethylamino)-9-[2-[2-[2-hydroxy-3-methoxy-6-(methylcarbamoyl)phenyl]-6-methoxy-3-(methylcarbamoyl)phenoxy]carbonylphenyl]xanthen-3-ylidene]-dimethylazanium chloride is CNC(=O)c1ccc(OC)c(O)c1-c1c(C(=O)NC)ccc(OC)c1OC(=O)c1ccccc1-c1c2ccc(=[N+](C)C)cc-2oc2cc(N(C)C)ccc12.[Cl-].
What is the InChIKey of [6-(dimethylamino)-9-[2-[2-[2-hydroxy-3-methoxy-6-(methylcarbamoyl)phenyl]-6-methoxy-3-(methylcarbamoyl)phenoxy]carbonylphenyl]xanthen-3-ylidene]-dimethylazanium chloride?
The InChIKey is HOUXPYUNCWJMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N4O8.ClH/c1-43-40(48)29-17-19-31(51-7)38(47)36(29)37-30(41(49)44-2)18-20-32(52-8)39(37)54-42(50)26-12-10-9-11-25(26)35-27-15-13-23(45(3)4)21-33(27)53-34-22-24(46(5)6)14-16-28(34)35;/h9-22H,1-8H3,(H2-,43,44,47,48,49);1H.
What are the key properties of [6-(dimethylamino)-9-[2-[2-[2-hydroxy-3-methoxy-6-(methylcarbamoyl)phenyl]-6-methoxy-3-(methylcarbamoyl)phenoxy]carbonylphenyl]xanthen-3-ylidene]-dimethylazanium chloride?
[6-(dimethylamino)-9-[2-[2-[2-hydroxy-3-methoxy-6-(methylcarbamoyl)phenyl]-6-methoxy-3-(methylcarbamoyl)phenoxy]carbonylphenyl]xanthen-3-ylidene]-dimethylazanium chloride has a molecular weight of 765.26 g/mol, XLogP of 2.63, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(dimethylamino)-9-[2-[2-[2-hydroxy-3-methoxy-6-(methylcarbamoyl)phenyl]-6-methoxy-3-(methylcarbamoyl)phenoxy]carbonylphenyl]xanthen-3-ylidene]-dimethylazanium chloride is sourced from PubChem (CID 52938936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).