methyl sulfate;8,11,20-trimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaene

C23H22N2O4S — CID 10224059

IUPACmethyl sulfate;8,11,20-trimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaene
SMILESCOS(=O)(=O)[O-].Cc1cc2c3c([n+](C)c4ccccc4c3c1)-c1ccccc1N2C
InChIInChI=1S/C22H19N2.CH4O4S/c1-14-12-17-15-8-4-6-10-18(15)24(3)22-16-9-5-7-11-19(16)23(2)20(13-14)21(17)22;1-5-6(2,3)4/h4-13H,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyWWVVNCOSIYUXGM-UHFFFAOYSA-M
MW422.51 g/mol
LogP3.97
Rot. Bonds1

About methyl sulfate;8,11,20-trimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaene

methyl sulfate;8,11,20-trimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaene (PubChem CID 10224059) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is methyl sulfate;8,11,20-trimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaene.

Molecular Properties

Compound Namemethyl sulfate;8,11,20-trimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaene
PubChem CID10224059
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Namemethyl sulfate;8,11,20-trimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaene
SMILESCOS(=O)(=O)[O-].Cc1cc2c3c([n+](C)c4ccccc4c3c1)-c1ccccc1N2C
InChIInChI=1S/C22H19N2.CH4O4S/c1-14-12-17-15-8-4-6-10-18(15)24(3)22-16-9-5-7-11-19(16)23(2)20(13-14)21(17)22;1-5-6(2,3)4/h4-13H,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyWWVVNCOSIYUXGM-UHFFFAOYSA-M
XLogP3.97
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', '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'}

Analyze methyl sulfate;8,11,20-trimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl sulfate;8,11,20-trimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaene?
The IUPAC name of methyl sulfate;8,11,20-trimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaene (CID 10224059) is methyl sulfate;8,11,20-trimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaene.
What is the SMILES notation for methyl sulfate;8,11,20-trimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaene?
The canonical SMILES for methyl sulfate;8,11,20-trimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaene is COS(=O)(=O)[O-].Cc1cc2c3c([n+](C)c4ccccc4c3c1)-c1ccccc1N2C.
What is the InChIKey of methyl sulfate;8,11,20-trimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaene?
The InChIKey is WWVVNCOSIYUXGM-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H19N2.CH4O4S/c1-14-12-17-15-8-4-6-10-18(15)24(3)22-16-9-5-7-11-19(16)23(2)20(13-14)21(17)22;1-5-6(2,3)4/h4-13H,1-3H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of methyl sulfate;8,11,20-trimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaene?
methyl sulfate;8,11,20-trimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaene has a molecular weight of 422.51 g/mol, XLogP of 3.97, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl sulfate;8,11,20-trimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaene is sourced from PubChem (CID 10224059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).