dimethyl 1,2,6-trimethyl-4-(9-oxoxanthen-4-yl)pyridin-1-ium-3,5-dicarboxylate;methyl sulfate

C26H25NO10S — CID 10674071

IUPACdimethyl 1,2,6-trimethyl-4-(9-oxoxanthen-4-yl)pyridin-1-ium-3,5-dicarboxylate;methyl sulfate
SMILESCOC(=O)c1c(-c2cccc3c(=O)c4ccccc4oc23)c(C(=O)OC)c(C)[n+](C)c1C.COS(=O)(=O)[O-]
InChIInChI=1S/C25H22NO6.CH4O4S/c1-13-19(24(28)30-4)21(20(25(29)31-5)14(2)26(13)3)16-10-8-11-17-22(27)15-9-6-7-12-18(15)32-23(16)17;1-5-6(2,3)4/h6-12H,1-5H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyLPDNWXNLGUNZIK-UHFFFAOYSA-M
MW543.55 g/mol
LogP2.72
Rot. Bonds4

About dimethyl 1,2,6-trimethyl-4-(9-oxoxanthen-4-yl)pyridin-1-ium-3,5-dicarboxylate;methyl sulfate

dimethyl 1,2,6-trimethyl-4-(9-oxoxanthen-4-yl)pyridin-1-ium-3,5-dicarboxylate;methyl sulfate (PubChem CID 10674071) has the molecular formula C26H25NO10S and a molecular weight of 543.55 g/mol. Its IUPAC name is dimethyl 1,2,6-trimethyl-4-(9-oxoxanthen-4-yl)pyridin-1-ium-3,5-dicarboxylate;methyl sulfate.

Molecular Properties

Compound Namedimethyl 1,2,6-trimethyl-4-(9-oxoxanthen-4-yl)pyridin-1-ium-3,5-dicarboxylate;methyl sulfate
PubChem CID10674071
Molecular FormulaC26H25NO10S
Molecular Weight543.55 g/mol
Exact Mass543.12
IUPAC Namedimethyl 1,2,6-trimethyl-4-(9-oxoxanthen-4-yl)pyridin-1-ium-3,5-dicarboxylate;methyl sulfate
SMILESCOC(=O)c1c(-c2cccc3c(=O)c4ccccc4oc23)c(C(=O)OC)c(C)[n+](C)c1C.COS(=O)(=O)[O-]
InChIInChI=1S/C25H22NO6.CH4O4S/c1-13-19(24(28)30-4)21(20(25(29)31-5)14(2)26(13)3)16-10-8-11-17-22(27)15-9-6-7-12-18(15)32-23(16)17;1-5-6(2,3)4/h6-12H,1-5H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyLPDNWXNLGUNZIK-UHFFFAOYSA-M
XLogP2.72
TPSA153.12 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.55
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1,2,6-trimethyl-4-(9-oxoxanthen-4-yl)pyridin-1-ium-3,5-dicarboxylate;methyl sulfate?
The IUPAC name of dimethyl 1,2,6-trimethyl-4-(9-oxoxanthen-4-yl)pyridin-1-ium-3,5-dicarboxylate;methyl sulfate (CID 10674071) is dimethyl 1,2,6-trimethyl-4-(9-oxoxanthen-4-yl)pyridin-1-ium-3,5-dicarboxylate;methyl sulfate.
What is the SMILES notation for dimethyl 1,2,6-trimethyl-4-(9-oxoxanthen-4-yl)pyridin-1-ium-3,5-dicarboxylate;methyl sulfate?
The canonical SMILES for dimethyl 1,2,6-trimethyl-4-(9-oxoxanthen-4-yl)pyridin-1-ium-3,5-dicarboxylate;methyl sulfate is COC(=O)c1c(-c2cccc3c(=O)c4ccccc4oc23)c(C(=O)OC)c(C)[n+](C)c1C.COS(=O)(=O)[O-].
What is the InChIKey of dimethyl 1,2,6-trimethyl-4-(9-oxoxanthen-4-yl)pyridin-1-ium-3,5-dicarboxylate;methyl sulfate?
The InChIKey is LPDNWXNLGUNZIK-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H22NO6.CH4O4S/c1-13-19(24(28)30-4)21(20(25(29)31-5)14(2)26(13)3)16-10-8-11-17-22(27)15-9-6-7-12-18(15)32-23(16)17;1-5-6(2,3)4/h6-12H,1-5H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of dimethyl 1,2,6-trimethyl-4-(9-oxoxanthen-4-yl)pyridin-1-ium-3,5-dicarboxylate;methyl sulfate?
dimethyl 1,2,6-trimethyl-4-(9-oxoxanthen-4-yl)pyridin-1-ium-3,5-dicarboxylate;methyl sulfate has a molecular weight of 543.55 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,2,6-trimethyl-4-(9-oxoxanthen-4-yl)pyridin-1-ium-3,5-dicarboxylate;methyl sulfate is sourced from PubChem (CID 10674071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).