(4-chlorophenyl)methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide

C19H27ClIN — CID 46893277

IUPAC(4-chlorophenyl)methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide
SMILESCC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(Cl)cc3)[C@@H]1C2.[I-]
InChIInChI=1S/C19H27ClN.HI/c1-19(2)16-8-7-15(18(19)11-16)13-21(3,4)12-14-5-9-17(20)10-6-14;/h5-7,9-10,16,18H,8,11-13H2,1-4H3;1H/q+1;/p-1/t16-,18-;/m0./s1
InChIKeyTXFXUFYHVSGIFR-AKXYIILFSA-M
MW431.79 g/mol
LogP1.91
Rot. Bonds4

About (4-chlorophenyl)methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide

(4-chlorophenyl)methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide (PubChem CID 46893277) has the molecular formula C19H27ClIN and a molecular weight of 431.79 g/mol. Its IUPAC name is (4-chlorophenyl)methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide.

Molecular Properties

Compound Name(4-chlorophenyl)methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide
PubChem CID46893277
Molecular FormulaC19H27ClIN
Molecular Weight431.79 g/mol
Exact Mass431.09
IUPAC Name(4-chlorophenyl)methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide
SMILESCC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(Cl)cc3)[C@@H]1C2.[I-]
InChIInChI=1S/C19H27ClN.HI/c1-19(2)16-8-7-15(18(19)11-16)13-21(3,4)12-14-5-9-17(20)10-6-14;/h5-7,9-10,16,18H,8,11-13H2,1-4H3;1H/q+1;/p-1/t16-,18-;/m0./s1
InChIKeyTXFXUFYHVSGIFR-AKXYIILFSA-M
XLogP1.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.79
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide?
The IUPAC name of (4-chlorophenyl)methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide (CID 46893277) is (4-chlorophenyl)methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide.
What is the SMILES notation for (4-chlorophenyl)methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide?
The canonical SMILES for (4-chlorophenyl)methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide is CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(Cl)cc3)[C@@H]1C2.[I-].
What is the InChIKey of (4-chlorophenyl)methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide?
The InChIKey is TXFXUFYHVSGIFR-AKXYIILFSA-M. The full InChI is InChI=1S/C19H27ClN.HI/c1-19(2)16-8-7-15(18(19)11-16)13-21(3,4)12-14-5-9-17(20)10-6-14;/h5-7,9-10,16,18H,8,11-13H2,1-4H3;1H/q+1;/p-1/t16-,18-;/m0./s1.
What are the key properties of (4-chlorophenyl)methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide?
(4-chlorophenyl)methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide has a molecular weight of 431.79 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide is sourced from PubChem (CID 46893277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).