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

C21H31NO4S — CID 6434451

IUPACmethanesulfonate;trimethyl-[4-[(Z)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium
SMILESCC12CCC(/C(=C/c3ccc([N+](C)(C)C)cc3)C1=O)C2(C)C.CS(=O)(=O)[O-]
InChIInChI=1S/C20H28NO.CH4O3S/c1-19(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/h7-10,13,17H,11-12H2,1-6H3;1H3,(H,2,3,4)/q+1;/p-1/b16-13-;
InChIKeyBPDGKTMMBDRVHQ-UNVLYCKESA-M
MW393.55 g/mol
LogP3.45
Rot. Bonds2

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

methanesulfonate;trimethyl-[4-[(Z)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium (PubChem CID 6434451) has the molecular formula C21H31NO4S and a molecular weight of 393.55 g/mol. Its IUPAC name is methanesulfonate;trimethyl-[4-[(Z)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium.

Molecular Properties

Compound Namemethanesulfonate;trimethyl-[4-[(Z)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium
PubChem CID6434451
Molecular FormulaC21H31NO4S
Molecular Weight393.55 g/mol
Exact Mass393.20
IUPAC Namemethanesulfonate;trimethyl-[4-[(Z)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium
SMILESCC12CCC(/C(=C/c3ccc([N+](C)(C)C)cc3)C1=O)C2(C)C.CS(=O)(=O)[O-]
InChIInChI=1S/C20H28NO.CH4O3S/c1-19(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/h7-10,13,17H,11-12H2,1-6H3;1H3,(H,2,3,4)/q+1;/p-1/b16-13-;
InChIKeyBPDGKTMMBDRVHQ-UNVLYCKESA-M
XLogP3.45
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of methanesulfonate;trimethyl-[4-[(Z)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium?
The IUPAC name of methanesulfonate;trimethyl-[4-[(Z)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium (CID 6434451) is methanesulfonate;trimethyl-[4-[(Z)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium.
What is the SMILES notation for methanesulfonate;trimethyl-[4-[(Z)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium?
The canonical SMILES for methanesulfonate;trimethyl-[4-[(Z)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium is CC12CCC(/C(=C/c3ccc([N+](C)(C)C)cc3)C1=O)C2(C)C.CS(=O)(=O)[O-].
What is the InChIKey of methanesulfonate;trimethyl-[4-[(Z)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium?
The InChIKey is BPDGKTMMBDRVHQ-UNVLYCKESA-M. The full InChI is InChI=1S/C20H28NO.CH4O3S/c1-19(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/h7-10,13,17H,11-12H2,1-6H3;1H3,(H,2,3,4)/q+1;/p-1/b16-13-;.
What are the key properties of methanesulfonate;trimethyl-[4-[(Z)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium?
methanesulfonate;trimethyl-[4-[(Z)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium has a molecular weight of 393.55 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonate;trimethyl-[4-[(Z)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium is sourced from PubChem (CID 6434451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).