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

C19H28IN — CID 71450267

IUPACbenzyl-[[(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)Cc3ccccc3)[C@@H]1C2.[I-]
InChIInChI=1S/C19H28N.HI/c1-19(2)17-11-10-16(18(19)12-17)14-20(3,4)13-15-8-6-5-7-9-15;/h5-10,17-18H,11-14H2,1-4H3;1H/q+1;/p-1/t17-,18-;/m0./s1
InChIKeyKYGBIJLYJHXUBB-APTPAJQOSA-M
MW397.34 g/mol
LogP1.26
Rot. Bonds4

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

benzyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide (PubChem CID 71450267) has the molecular formula C19H28IN and a molecular weight of 397.34 g/mol. Its IUPAC name is benzyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide.

Molecular Properties

Compound Namebenzyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide
PubChem CID71450267
Molecular FormulaC19H28IN
Molecular Weight397.34 g/mol
Exact Mass397.13
IUPAC Namebenzyl-[[(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)Cc3ccccc3)[C@@H]1C2.[I-]
InChIInChI=1S/C19H28N.HI/c1-19(2)17-11-10-16(18(19)12-17)14-20(3,4)13-15-8-6-5-7-9-15;/h5-10,17-18H,11-14H2,1-4H3;1H/q+1;/p-1/t17-,18-;/m0./s1
InChIKeyKYGBIJLYJHXUBB-APTPAJQOSA-M
XLogP1.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.34
LogP ≤ 51.26
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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Related Compounds

Phencyclidine
CID 6468
Benzyl triethylammonium chloride
CID 66133
N-benzyl-N-methyl-1-phenylmethanamine
CID 21583
Myristalkonium ion
CID 8756
Cetalkonium
CID 31203
Benzyltrimethylammonium iodide
CID 20619
Benzyldimethyloctylammonium chloride
CID 13740
Benzalkonium
CID 2330
Benzododecinium
CID 8754
Benzyltrimethylammonium
CID 5964
(+)-N-(Cyclopropylmethyl)-alpha-ethyl-N-methyl-alpha-((2E)-3-phenyl-2-propen-1-yl)benzenemethanamine
CID 6438340
Benzyltriethylammonium
CID 17208

Frequently Asked Questions

What is the IUPAC name of benzyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide?
The IUPAC name of benzyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide (CID 71450267) is benzyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide.
What is the SMILES notation for benzyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide?
The canonical SMILES for benzyl-[[(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)Cc3ccccc3)[C@@H]1C2.[I-].
What is the InChIKey of benzyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide?
The InChIKey is KYGBIJLYJHXUBB-APTPAJQOSA-M. The full InChI is InChI=1S/C19H28N.HI/c1-19(2)17-11-10-16(18(19)12-17)14-20(3,4)13-15-8-6-5-7-9-15;/h5-10,17-18H,11-14H2,1-4H3;1H/q+1;/p-1/t17-,18-;/m0./s1.
What are the key properties of benzyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide?
benzyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide has a molecular weight of 397.34 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide is sourced from PubChem (CID 71450267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).