(1-benzylpiperidin-1-ium-4-yl)-[(3S)-3,7-dimethyloct-6-enyl]azanium

C22H38N2+2 — CID 7999489

IUPAC(1-benzylpiperidin-1-ium-4-yl)-[(3S)-3,7-dimethyloct-6-enyl]azanium
SMILESCC(C)=CCC[C@H](C)CC[NH2+]C1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C22H36N2/c1-19(2)8-7-9-20(3)12-15-23-22-13-16-24(17-14-22)18-21-10-5-4-6-11-21/h4-6,8,10-11,20,22-23H,7,9,12-18H2,1-3H3/p+2/t20-/m0/s1
InChIKeyFYIKXLUYUAQQLO-FQEVSTJZSA-P
MW330.56 g/mol
LogP2.57
Rot. Bonds9

About (1-benzylpiperidin-1-ium-4-yl)-[(3S)-3,7-dimethyloct-6-enyl]azanium

(1-benzylpiperidin-1-ium-4-yl)-[(3S)-3,7-dimethyloct-6-enyl]azanium (PubChem CID 7999489) has the molecular formula C22H38N2+2 and a molecular weight of 330.56 g/mol. Its IUPAC name is (1-benzylpiperidin-1-ium-4-yl)-[(3S)-3,7-dimethyloct-6-enyl]azanium.

Molecular Properties

Compound Name(1-benzylpiperidin-1-ium-4-yl)-[(3S)-3,7-dimethyloct-6-enyl]azanium
PubChem CID7999489
Molecular FormulaC22H38N2+2
Molecular Weight330.56 g/mol
Exact Mass330.30
IUPAC Name(1-benzylpiperidin-1-ium-4-yl)-[(3S)-3,7-dimethyloct-6-enyl]azanium
SMILESCC(C)=CCC[C@H](C)CC[NH2+]C1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C22H36N2/c1-19(2)8-7-9-20(3)12-15-23-22-13-16-24(17-14-22)18-21-10-5-4-6-11-21/h4-6,8,10-11,20,22-23H,7,9,12-18H2,1-3H3/p+2/t20-/m0/s1
InChIKeyFYIKXLUYUAQQLO-FQEVSTJZSA-P
XLogP2.57
TPSA21.05 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.56
LogP ≤ 52.57
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

3,7-dimethyloct-6-enoxymethylbenzene
CID 11299598
1-[(2S)-2,6-dimethylhept-5-enyl]piperidin-1-ium-4-ol
CID 6943186
(1-benzylpiperidin-1-ium-4-yl)-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]azanium
CID 7996862
(1-benzylpiperidin-1-ium-4-yl)-[(2-pyrrolidin-1-ylphenyl)methyl]azanium
CID 7778195
(1-benzylpiperidin-1-ium-4-yl)-[(1R,3R)-3-methylcyclohexyl]azanium
CID 7446009
[(1Z,4S)-4,8-dimethylnona-1,7-dienyl]benzene
CID 175723807
phenyl 3,7-dimethyloct-6-enoate
CID 142994428
[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]azanium
CID 2561565
benzyl N-(2,6-dimethylhept-5-enyl)carbamate
CID 19049058
(4S)-N-benzyl-4,8-dimethyl-2-oxonon-7-enamide
CID 24776967
(1-benzylpiperidin-1-ium-4-yl)-[3-(cyclohexylmethoxy)-2-hydroxypropyl]azanium;bis((E)-4-hydroxy-4-oxobut-2-enoate)
CID 110182188
7,11-dimethyl-1-phenylmethoxydodec-10-en-2-yn-5-ol
CID 56647739

Frequently Asked Questions

What is the IUPAC name of (1-benzylpiperidin-1-ium-4-yl)-[(3S)-3,7-dimethyloct-6-enyl]azanium?
The IUPAC name of (1-benzylpiperidin-1-ium-4-yl)-[(3S)-3,7-dimethyloct-6-enyl]azanium (CID 7999489) is (1-benzylpiperidin-1-ium-4-yl)-[(3S)-3,7-dimethyloct-6-enyl]azanium.
What is the SMILES notation for (1-benzylpiperidin-1-ium-4-yl)-[(3S)-3,7-dimethyloct-6-enyl]azanium?
The canonical SMILES for (1-benzylpiperidin-1-ium-4-yl)-[(3S)-3,7-dimethyloct-6-enyl]azanium is CC(C)=CCC[C@H](C)CC[NH2+]C1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of (1-benzylpiperidin-1-ium-4-yl)-[(3S)-3,7-dimethyloct-6-enyl]azanium?
The InChIKey is FYIKXLUYUAQQLO-FQEVSTJZSA-P. The full InChI is InChI=1S/C22H36N2/c1-19(2)8-7-9-20(3)12-15-23-22-13-16-24(17-14-22)18-21-10-5-4-6-11-21/h4-6,8,10-11,20,22-23H,7,9,12-18H2,1-3H3/p+2/t20-/m0/s1.
What are the key properties of (1-benzylpiperidin-1-ium-4-yl)-[(3S)-3,7-dimethyloct-6-enyl]azanium?
(1-benzylpiperidin-1-ium-4-yl)-[(3S)-3,7-dimethyloct-6-enyl]azanium has a molecular weight of 330.56 g/mol, XLogP of 2.57, 9 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpiperidin-1-ium-4-yl)-[(3S)-3,7-dimethyloct-6-enyl]azanium is sourced from PubChem (CID 7999489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).