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

C14H24ClNO — CID 2750116

IUPACtrimethyl-[(Z)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]azanium chloride
SMILESCC12CCC(/C(=C/[N+](C)(C)C)C1=O)C2(C)C.[Cl-]
InChIInChI=1S/C14H24NO.ClH/c1-13(2)11-7-8-14(13,3)12(16)10(11)9-15(4,5)6;/h9,11H,7-8H2,1-6H3;1H/q+1;/p-1/b10-9-;
InChIKeyAKBSZVKYAQFSFM-KVVVOXFISA-M
MW257.80 g/mol
LogP-0.39
Rot. Bonds1

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

trimethyl-[(Z)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]azanium chloride (PubChem CID 2750116) has the molecular formula C14H24ClNO and a molecular weight of 257.80 g/mol. Its IUPAC name is trimethyl-[(Z)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]azanium chloride.

Molecular Properties

Compound Nametrimethyl-[(Z)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]azanium chloride
PubChem CID2750116
Molecular FormulaC14H24ClNO
Molecular Weight257.80 g/mol
Exact Mass257.15
IUPAC Nametrimethyl-[(Z)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]azanium chloride
SMILESCC12CCC(/C(=C/[N+](C)(C)C)C1=O)C2(C)C.[Cl-]
InChIInChI=1S/C14H24NO.ClH/c1-13(2)11-7-8-14(13,3)12(16)10(11)9-15(4,5)6;/h9,11H,7-8H2,1-6H3;1H/q+1;/p-1/b10-9-;
InChIKeyAKBSZVKYAQFSFM-KVVVOXFISA-M
XLogP-0.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.80
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze trimethyl-[(Z)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]azanium chloride with MolForge

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Related Compounds

(1R,3Z,4R)-1,7,7-trimethyl-3-[(2Z)-2-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethylidene]bicyclo[2.2.1]heptan-2-one
CID 98103030
(3E)-3-ethylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 59931498
(1S,3Z,4R)-3-ethylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 7158988
(1S,3E,4S)-3-(hydroxymethylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 98129061
(1S,3Z,4S)-3-(aminomethylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 98102644
(3Z)-1,7,7-trimethyl-3-[[(Z)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]sulfanylmethylidene]bicyclo[2.2.1]heptan-2-one
CID 5473319
(1R,3Z,4S)-1,7,7-trimethyl-3-[(3Z)-3-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]propylidene]bicyclo[2.2.1]heptan-2-one
CID 93474253
(1R,3E,4S)-1,7,7-trimethyl-3-propylidenebicyclo[2.2.1]heptan-2-one
CID 7159050
(3Z)-3-(2,2-dimethylpropylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 59915106
(2E)-2-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)acetic acid
CID 6382165
(2Z)-2-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]acetic acid
CID 98103226
2-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]acetic acid
CID 163169608

Frequently Asked Questions

What is the IUPAC name of trimethyl-[(Z)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]azanium chloride?
The IUPAC name of trimethyl-[(Z)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]azanium chloride (CID 2750116) is trimethyl-[(Z)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]azanium chloride.
What is the SMILES notation for trimethyl-[(Z)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]azanium chloride?
The canonical SMILES for trimethyl-[(Z)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]azanium chloride is CC12CCC(/C(=C/[N+](C)(C)C)C1=O)C2(C)C.[Cl-].
What is the InChIKey of trimethyl-[(Z)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]azanium chloride?
The InChIKey is AKBSZVKYAQFSFM-KVVVOXFISA-M. The full InChI is InChI=1S/C14H24NO.ClH/c1-13(2)11-7-8-14(13,3)12(16)10(11)9-15(4,5)6;/h9,11H,7-8H2,1-6H3;1H/q+1;/p-1/b10-9-;.
What are the key properties of trimethyl-[(Z)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]azanium chloride?
trimethyl-[(Z)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]azanium chloride has a molecular weight of 257.80 g/mol, XLogP of -0.39, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[(Z)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]azanium chloride is sourced from PubChem (CID 2750116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).