[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[(4-thiophen-3-ylphenyl)methyl]azanium iodide

C23H30INS — CID 71452310

IUPAC[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[(4-thiophen-3-ylphenyl)methyl]azanium iodide
SMILESCC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(-c4ccsc4)cc3)[C@@H]1C2.[I-]
InChIInChI=1S/C23H30NS.HI/c1-23(2)21-10-9-19(22(23)13-21)15-24(3,4)14-17-5-7-18(8-6-17)20-11-12-25-16-20;/h5-9,11-12,16,21-22H,10,13-15H2,1-4H3;1H/q+1;/p-1/t21-,22-;/m0./s1
InChIKeyPBJPSDBTZCHOLS-VROPFNGYSA-M
MW479.47 g/mol
LogP2.99
Rot. Bonds5

About [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[(4-thiophen-3-ylphenyl)methyl]azanium iodide

[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[(4-thiophen-3-ylphenyl)methyl]azanium iodide (PubChem CID 71452310) has the molecular formula C23H30INS and a molecular weight of 479.47 g/mol. Its IUPAC name is [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[(4-thiophen-3-ylphenyl)methyl]azanium iodide.

Molecular Properties

Compound Name[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[(4-thiophen-3-ylphenyl)methyl]azanium iodide
PubChem CID71452310
Molecular FormulaC23H30INS
Molecular Weight479.47 g/mol
Exact Mass479.11
IUPAC Name[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[(4-thiophen-3-ylphenyl)methyl]azanium iodide
SMILESCC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(-c4ccsc4)cc3)[C@@H]1C2.[I-]
InChIInChI=1S/C23H30NS.HI/c1-23(2)21-10-9-19(22(23)13-21)15-24(3,4)14-17-5-7-18(8-6-17)20-11-12-25-16-20;/h5-9,11-12,16,21-22H,10,13-15H2,1-4H3;1H/q+1;/p-1/t21-,22-;/m0./s1
InChIKeyPBJPSDBTZCHOLS-VROPFNGYSA-M
XLogP2.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.47
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

(S)-1-Propyl-3-(3-thiophen-3-yl-phenyl)-piperidine
CID 11778702
1-(3-Phenyl-cyclohex-3-enylmethyl)-4-thiophen-2-yl-1,2,3,6-tetrahydro-pyridine
CID 9974231
1-(4,5-Bis(4-(tert-butyl)phenyl)thiophen-2-yl)-N-(piperidin-4-ylmethyl)methanamine
CID 155536635
2,6-diethyl-4-(4-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine;hydrochloride
CID 54584689
1'-(thiophen-2-ylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine];hydrochloride
CID 54585707
1-(4-ethylphenyl)-N-(thiophen-2-ylmethyl)methanamine;hydrochloride
CID 16192662
1-(4,5-Bis(4-(tert-butyl)phenyl)thiophen-2-yl)-N-methyl-N-(piperidin-4-ylmethyl)methanamine
CID 155535364
N-methyl-1-[1-[2-(4-phenylphenyl)ethyl]piperidin-4-yl]-N-(thiophen-3-ylmethyl)methanamine
CID 168282802
1-N,1-N,4-N,4-N-tetramethyl-1-phenyl-4-thiophen-2-ylcyclohexane-1,4-diamine
CID 44252539
({1-[2-(2-Fluorophenyl)ethyl]-4-piperidinyl}methyl)methyl(3-thienylmethyl)amine
CID 42457179
1-Allyl-4-[phenyl-(4-thiophen-2-yl-phenyl)-methyl]-piperazine
CID 44275523
1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-methyl-N-[(4-thiophen-3-ylphenyl)methyl]methanamine
CID 71462998

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[(4-thiophen-3-ylphenyl)methyl]azanium iodide?
The IUPAC name of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[(4-thiophen-3-ylphenyl)methyl]azanium iodide (CID 71452310) is [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[(4-thiophen-3-ylphenyl)methyl]azanium iodide.
What is the SMILES notation for [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[(4-thiophen-3-ylphenyl)methyl]azanium iodide?
The canonical SMILES for [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[(4-thiophen-3-ylphenyl)methyl]azanium iodide is CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(-c4ccsc4)cc3)[C@@H]1C2.[I-].
What is the InChIKey of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[(4-thiophen-3-ylphenyl)methyl]azanium iodide?
The InChIKey is PBJPSDBTZCHOLS-VROPFNGYSA-M. The full InChI is InChI=1S/C23H30NS.HI/c1-23(2)21-10-9-19(22(23)13-21)15-24(3,4)14-17-5-7-18(8-6-17)20-11-12-25-16-20;/h5-9,11-12,16,21-22H,10,13-15H2,1-4H3;1H/q+1;/p-1/t21-,22-;/m0./s1.
What are the key properties of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[(4-thiophen-3-ylphenyl)methyl]azanium iodide?
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[(4-thiophen-3-ylphenyl)methyl]azanium iodide has a molecular weight of 479.47 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[(4-thiophen-3-ylphenyl)methyl]azanium iodide is sourced from PubChem (CID 71452310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).