(2R,6S)-1,1-dimethyl-2,6-bis(2-methylprop-2-enyl)-3,6-dihydro-2H-pyridin-1-ium iodide

C15H26IN — CID 15315504

IUPAC(2R,6S)-1,1-dimethyl-2,6-bis(2-methylprop-2-enyl)-3,6-dihydro-2H-pyridin-1-ium iodide
SMILESC=C(C)C[C@H]1CC=C[C@H](CC(=C)C)[N+]1(C)C.[I-]
InChIInChI=1S/C15H26N.HI/c1-12(2)10-14-8-7-9-15(11-13(3)4)16(14,5)6;/h7-8,14-15H,1,3,9-11H2,2,4-6H3;1H/q+1;/p-1/t14-,15-;/m1./s1
InChIKeyDLABOMSVRDWFSW-CTHHTMFSSA-M
MW347.28 g/mol
LogP0.70
Rot. Bonds4

About (2R,6S)-1,1-dimethyl-2,6-bis(2-methylprop-2-enyl)-3,6-dihydro-2H-pyridin-1-ium iodide

(2R,6S)-1,1-dimethyl-2,6-bis(2-methylprop-2-enyl)-3,6-dihydro-2H-pyridin-1-ium iodide (PubChem CID 15315504) has the molecular formula C15H26IN and a molecular weight of 347.28 g/mol. Its IUPAC name is (2R,6S)-1,1-dimethyl-2,6-bis(2-methylprop-2-enyl)-3,6-dihydro-2H-pyridin-1-ium iodide.

Molecular Properties

Compound Name(2R,6S)-1,1-dimethyl-2,6-bis(2-methylprop-2-enyl)-3,6-dihydro-2H-pyridin-1-ium iodide
PubChem CID15315504
Molecular FormulaC15H26IN
Molecular Weight347.28 g/mol
Exact Mass347.11
IUPAC Name(2R,6S)-1,1-dimethyl-2,6-bis(2-methylprop-2-enyl)-3,6-dihydro-2H-pyridin-1-ium iodide
SMILESC=C(C)C[C@H]1CC=C[C@H](CC(=C)C)[N+]1(C)C.[I-]
InChIInChI=1S/C15H26N.HI/c1-12(2)10-14-8-7-9-15(11-13(3)4)16(14,5)6;/h7-8,14-15H,1,3,9-11H2,2,4-6H3;1H/q+1;/p-1/t14-,15-;/m1./s1
InChIKeyDLABOMSVRDWFSW-CTHHTMFSSA-M
XLogP0.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 50.70
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

(1S)-N,4-Dimethyl-N-(4-methylpent-3-enyl)cyclohex-3-enaminium
CID 657066
(1R)-N,4-Dimethyl-N-(4-methylpent-3-enyl)cyclohex-3-enaminium
CID 657068
(1R)-N,N,4-trimethylcyclohex-3-en-1-amine
CID 447259
2,6-Diallyl-4-methyl-1,2,3,6-tetrahydropyridine
CID 2859356
(2S,6S)-2,6-Diallyl-4-methyl-1,2,3,6-tetrahydropyridine
CID 2063692
4-Hexenylamine, N-ethyl-N,1,5-trimethyl-
CID 57940
n,n-Dimethylcyclohex-2-en-1-amine
CID 258772
n,n-Diethylcyclohex-2-en-1-amine
CID 258777
Pyridine, 1,2,5,6-tetrahydro-1,2,4-trimethyl-
CID 23423765
Pyridine, 1,2,5,6-tetrahydro-1,4,6-trimethyl-
CID 23423766
(2S,6R)-4-methyl-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridine
CID 1272098
2,6-Bis-(2-methyl-allyl)-1,2,3,6-tetrahydro-pyridine
CID 3123936

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-1,1-dimethyl-2,6-bis(2-methylprop-2-enyl)-3,6-dihydro-2H-pyridin-1-ium iodide?
The IUPAC name of (2R,6S)-1,1-dimethyl-2,6-bis(2-methylprop-2-enyl)-3,6-dihydro-2H-pyridin-1-ium iodide (CID 15315504) is (2R,6S)-1,1-dimethyl-2,6-bis(2-methylprop-2-enyl)-3,6-dihydro-2H-pyridin-1-ium iodide.
What is the SMILES notation for (2R,6S)-1,1-dimethyl-2,6-bis(2-methylprop-2-enyl)-3,6-dihydro-2H-pyridin-1-ium iodide?
The canonical SMILES for (2R,6S)-1,1-dimethyl-2,6-bis(2-methylprop-2-enyl)-3,6-dihydro-2H-pyridin-1-ium iodide is C=C(C)C[C@H]1CC=C[C@H](CC(=C)C)[N+]1(C)C.[I-].
What is the InChIKey of (2R,6S)-1,1-dimethyl-2,6-bis(2-methylprop-2-enyl)-3,6-dihydro-2H-pyridin-1-ium iodide?
The InChIKey is DLABOMSVRDWFSW-CTHHTMFSSA-M. The full InChI is InChI=1S/C15H26N.HI/c1-12(2)10-14-8-7-9-15(11-13(3)4)16(14,5)6;/h7-8,14-15H,1,3,9-11H2,2,4-6H3;1H/q+1;/p-1/t14-,15-;/m1./s1.
What are the key properties of (2R,6S)-1,1-dimethyl-2,6-bis(2-methylprop-2-enyl)-3,6-dihydro-2H-pyridin-1-ium iodide?
(2R,6S)-1,1-dimethyl-2,6-bis(2-methylprop-2-enyl)-3,6-dihydro-2H-pyridin-1-ium iodide has a molecular weight of 347.28 g/mol, XLogP of 0.70, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-1,1-dimethyl-2,6-bis(2-methylprop-2-enyl)-3,6-dihydro-2H-pyridin-1-ium iodide is sourced from PubChem (CID 15315504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).