methyl sulfate;trimethyl-[3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium

C21H31NO5S — CID 173167649

IUPACmethyl sulfate;trimethyl-[3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium
SMILESCC12CCC(C(=Cc3cccc([N+](C)(C)C)c3)C1=O)C2(C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C20H28NO.CH4O4S/c1-19(2)17-10-11-20(19,3)18(22)16(17)13-14-8-7-9-15(12-14)21(4,5)6;1-5-6(2,3)4/h7-9,12-13,17H,10-11H2,1-6H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyNBNFIXKOBZUMKM-UHFFFAOYSA-M
MW409.55 g/mol
LogP3.38
Rot. Bonds3

About methyl sulfate;trimethyl-[3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium

methyl sulfate;trimethyl-[3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium (PubChem CID 173167649) has the molecular formula C21H31NO5S and a molecular weight of 409.55 g/mol. Its IUPAC name is methyl sulfate;trimethyl-[3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium.

Molecular Properties

Compound Namemethyl sulfate;trimethyl-[3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium
PubChem CID173167649
Molecular FormulaC21H31NO5S
Molecular Weight409.55 g/mol
Exact Mass409.19
IUPAC Namemethyl sulfate;trimethyl-[3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium
SMILESCC12CCC(C(=Cc3cccc([N+](C)(C)C)c3)C1=O)C2(C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C20H28NO.CH4O4S/c1-19(2)17-10-11-20(19,3)18(22)16(17)13-14-8-7-9-15(12-14)21(4,5)6;1-5-6(2,3)4/h7-9,12-13,17H,10-11H2,1-6H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyNBNFIXKOBZUMKM-UHFFFAOYSA-M
XLogP3.38
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', '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 methyl sulfate;trimethyl-[3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium?
The IUPAC name of methyl sulfate;trimethyl-[3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium (CID 173167649) is methyl sulfate;trimethyl-[3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium.
What is the SMILES notation for methyl sulfate;trimethyl-[3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium?
The canonical SMILES for methyl sulfate;trimethyl-[3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium is CC12CCC(C(=Cc3cccc([N+](C)(C)C)c3)C1=O)C2(C)C.COS(=O)(=O)[O-].
What is the InChIKey of methyl sulfate;trimethyl-[3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium?
The InChIKey is NBNFIXKOBZUMKM-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H28NO.CH4O4S/c1-19(2)17-10-11-20(19,3)18(22)16(17)13-14-8-7-9-15(12-14)21(4,5)6;1-5-6(2,3)4/h7-9,12-13,17H,10-11H2,1-6H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of methyl sulfate;trimethyl-[3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium?
methyl sulfate;trimethyl-[3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium has a molecular weight of 409.55 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl sulfate;trimethyl-[3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium is sourced from PubChem (CID 173167649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).