[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium

C17H32N2+2 — CID 11859889

IUPAC[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium
SMILESC[NH+]1CCC([NH+](C)CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1
InChIInChI=1S/C17H30N2/c1-17(2)14-6-5-13(16(17)11-14)12-19(4)15-7-9-18(3)10-8-15/h5,14-16H,6-12H2,1-4H3/p+2/t14-,16-/m0/s1
InChIKeyRAHXEMCAPWJHLY-HOCLYGCPSA-P
MW264.46 g/mol
LogP0.17
Rot. Bonds3

About [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium

[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium (PubChem CID 11859889) has the molecular formula C17H32N2+2 and a molecular weight of 264.46 g/mol. Its IUPAC name is [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium.

Molecular Properties

Compound Name[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium
PubChem CID11859889
Molecular FormulaC17H32N2+2
Molecular Weight264.46 g/mol
Exact Mass264.26
IUPAC Name[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium
SMILESC[NH+]1CCC([NH+](C)CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1
InChIInChI=1S/C17H30N2/c1-17(2)14-6-5-13(16(17)11-14)12-19(4)15-7-9-18(3)10-8-15/h5,14-16H,6-12H2,1-4H3/p+2/t14-,16-/m0/s1
InChIKeyRAHXEMCAPWJHLY-HOCLYGCPSA-P
XLogP0.17
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.46
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,10Z,16S,23Z,27R)-5,18-Diazapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-10,14,23-triene
CID 21589788
(1R,2S,10Z,16R,23Z,27S)-5,18-diazapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-10,14,23-triene
CID 10407437
N-[(6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl]-N,1-dimethyl-4-piperidinamine
CID 2846119
N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propan-2-amine
CID 134895590
N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]cyclohexanamine
CID 134895693
N-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-N,1-dimethylpiperidin-4-amine
CID 758014
(3,7-Dimethyl-oct-6-enyl)-(2,2,6,6-tetramethyl-piperidin-4-yl)-amine
CID 6480625
(2,2,6,6-Tetramethylpiperidin-4-yl)-[2-(2,2,3-trimethylcyclopent-3-enyl)ethyl]-amine
CID 6420915
N'-[3-[1,5-bis(4-propan-2-ylcyclohexen-1-yl)pentan-3-ylamino]propyl]propane-1,3-diamine
CID 21396654
N'-[3-[2,8-bis(4-methylcyclohex-3-en-1-yl)nonan-5-ylamino]propyl]propane-1,3-diamine
CID 21396655
(1S,5R)-N-tert-butyl-2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-amine
CID 59574558
1,7-di(cyclohex-2-en-1-yl)-N-(3-piperidin-1-ylpropyl)heptan-4-amine
CID 68124406

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium?
The IUPAC name of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium (CID 11859889) is [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium.
What is the SMILES notation for [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium?
The canonical SMILES for [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium is C[NH+]1CCC([NH+](C)CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1.
What is the InChIKey of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium?
The InChIKey is RAHXEMCAPWJHLY-HOCLYGCPSA-P. The full InChI is InChI=1S/C17H30N2/c1-17(2)14-6-5-13(16(17)11-14)12-19(4)15-7-9-18(3)10-8-15/h5,14-16H,6-12H2,1-4H3/p+2/t14-,16-/m0/s1.
What are the key properties of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium?
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium has a molecular weight of 264.46 g/mol, XLogP of 0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 0 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-methyl-(1-methylpiperidin-1-ium-4-yl)azanium is sourced from PubChem (CID 11859889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).