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

C40H56N2O6S — CID 66586702

IUPACbis(trimethyl-[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium);sulfate
SMILESCC12CCC(C(=Cc3ccc([N+](C)(C)C)cc3)C1=O)C2(C)C.CC12CCC(C(=Cc3ccc([N+](C)(C)C)cc3)C1=O)C2(C)C.O=S(=O)([O-])[O-]
InChIInChI=1S/2C20H28NO.H2O4S/c2*1-19(2)17-11-12-20(19,3)18(22)16(17)13-14-7-9-15(10-8-14)21(4,5)6;1-5(2,3)4/h2*7-10,13,17H,11-12H2,1-6H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyXJZYYMGDWFAFLA-UHFFFAOYSA-L
MW692.96 g/mol
LogP7.25
Rot. Bonds4

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

bis(trimethyl-[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium);sulfate (PubChem CID 66586702) has the molecular formula C40H56N2O6S and a molecular weight of 692.96 g/mol. Its IUPAC name is bis(trimethyl-[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium);sulfate.

Molecular Properties

Compound Namebis(trimethyl-[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium);sulfate
PubChem CID66586702
Molecular FormulaC40H56N2O6S
Molecular Weight692.96 g/mol
Exact Mass692.39
IUPAC Namebis(trimethyl-[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium);sulfate
SMILESCC12CCC(C(=Cc3ccc([N+](C)(C)C)cc3)C1=O)C2(C)C.CC12CCC(C(=Cc3ccc([N+](C)(C)C)cc3)C1=O)C2(C)C.O=S(=O)([O-])[O-]
InChIInChI=1S/2C20H28NO.H2O4S/c2*1-19(2)17-11-12-20(19,3)18(22)16(17)13-14-7-9-15(10-8-14)21(4,5)6;1-5(2,3)4/h2*7-10,13,17H,11-12H2,1-6H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyXJZYYMGDWFAFLA-UHFFFAOYSA-L
XLogP7.25
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.96
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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 bis(trimethyl-[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium);sulfate?
The IUPAC name of bis(trimethyl-[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium);sulfate (CID 66586702) is bis(trimethyl-[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium);sulfate.
What is the SMILES notation for bis(trimethyl-[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium);sulfate?
The canonical SMILES for bis(trimethyl-[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium);sulfate is CC12CCC(C(=Cc3ccc([N+](C)(C)C)cc3)C1=O)C2(C)C.CC12CCC(C(=Cc3ccc([N+](C)(C)C)cc3)C1=O)C2(C)C.O=S(=O)([O-])[O-].
What is the InChIKey of bis(trimethyl-[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium);sulfate?
The InChIKey is XJZYYMGDWFAFLA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H28NO.H2O4S/c2*1-19(2)17-11-12-20(19,3)18(22)16(17)13-14-7-9-15(10-8-14)21(4,5)6;1-5(2,3)4/h2*7-10,13,17H,11-12H2,1-6H3;(H2,1,2,3,4)/q2*+1;/p-2.
What are the key properties of bis(trimethyl-[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium);sulfate?
bis(trimethyl-[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium);sulfate has a molecular weight of 692.96 g/mol, XLogP of 7.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trimethyl-[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium);sulfate is sourced from PubChem (CID 66586702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).