(1-benzyl-4-methylpiperidin-1-ium-3-yl)-methylazanium chloride

C14H24ClN2+ — CID 163755321

IUPAC(1-benzyl-4-methylpiperidin-1-ium-3-yl)-methylazanium chloride
SMILESC[NH2+]C1C[NH+](Cc2ccccc2)CCC1C.[Cl-]
InChIInChI=1S/C14H22N2.ClH/c1-12-8-9-16(11-14(12)15-2)10-13-6-4-3-5-7-13;/h3-7,12,14-15H,8-11H2,1-2H3;1H/p+1
InChIKeyFVRZQLQXDPJADE-UHFFFAOYSA-O
MW255.81 g/mol
LogP-3.32
Rot. Bonds3

About (1-benzyl-4-methylpiperidin-1-ium-3-yl)-methylazanium chloride

(1-benzyl-4-methylpiperidin-1-ium-3-yl)-methylazanium chloride (PubChem CID 163755321) has the molecular formula C14H24ClN2+ and a molecular weight of 255.81 g/mol. Its IUPAC name is (1-benzyl-4-methylpiperidin-1-ium-3-yl)-methylazanium chloride.

Molecular Properties

Compound Name(1-benzyl-4-methylpiperidin-1-ium-3-yl)-methylazanium chloride
PubChem CID163755321
Molecular FormulaC14H24ClN2+
Molecular Weight255.81 g/mol
Exact Mass255.16
IUPAC Name(1-benzyl-4-methylpiperidin-1-ium-3-yl)-methylazanium chloride
SMILESC[NH2+]C1C[NH+](Cc2ccccc2)CCC1C.[Cl-]
InChIInChI=1S/C14H22N2.ClH/c1-12-8-9-16(11-14(12)15-2)10-13-6-4-3-5-7-13;/h3-7,12,14-15H,8-11H2,1-2H3;1H/p+1
InChIKeyFVRZQLQXDPJADE-UHFFFAOYSA-O
XLogP-3.32
TPSA21.05 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.81
LogP ≤ 5-3.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Related Compounds

[(3R,4R)-1-benzyl-4-methylpiperidin-1-ium-3-yl]-methylazanium
CID 86312678
(3R)-1-benzyl-3-methylpiperidin-1-ium
CID 7170878
5-benzyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,4-c]pyridine-2,5-diium dichloride
CID 86647688
1-benzyl-4-[(3R)-3-methylpiperidin-1-ium-1-yl]piperidin-1-ium
CID 7445786
1-benzylazetidin-1-ium-3-ol chloride
CID 11458298
1-(1-benzylpiperidin-1-ium-4-yl)-4-[(4-methylphenyl)methyl]piperazine-1,4-diium
CID 6982157
1-benzyl-4-[(1R,3R)-3-methylcyclopentyl]piperazine-1,4-diium
CID 6937897
(1-benzylpiperidin-1-ium-4-yl)-[(1R,3R)-3-methylcyclohexyl]azanium
CID 7446009
1-benzyl-4-(4-tert-butylcyclohexyl)piperazine-1,4-diium
CID 7445801
1-benzyl-4-cyclopentylpiperazine-1,4-diium
CID 7108959
benzyl-[(3R,4S)-1-benzyl-3-(4-ethoxyphenyl)piperidin-1-ium-4-yl]azanium
CID 11905044
1-benzyl-4-butanoylpiperidin-1-ium-3-one chloride
CID 87606264

Frequently Asked Questions

What is the IUPAC name of (1-benzyl-4-methylpiperidin-1-ium-3-yl)-methylazanium chloride?
The IUPAC name of (1-benzyl-4-methylpiperidin-1-ium-3-yl)-methylazanium chloride (CID 163755321) is (1-benzyl-4-methylpiperidin-1-ium-3-yl)-methylazanium chloride.
What is the SMILES notation for (1-benzyl-4-methylpiperidin-1-ium-3-yl)-methylazanium chloride?
The canonical SMILES for (1-benzyl-4-methylpiperidin-1-ium-3-yl)-methylazanium chloride is C[NH2+]C1C[NH+](Cc2ccccc2)CCC1C.[Cl-].
What is the InChIKey of (1-benzyl-4-methylpiperidin-1-ium-3-yl)-methylazanium chloride?
The InChIKey is FVRZQLQXDPJADE-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H22N2.ClH/c1-12-8-9-16(11-14(12)15-2)10-13-6-4-3-5-7-13;/h3-7,12,14-15H,8-11H2,1-2H3;1H/p+1.
What are the key properties of (1-benzyl-4-methylpiperidin-1-ium-3-yl)-methylazanium chloride?
(1-benzyl-4-methylpiperidin-1-ium-3-yl)-methylazanium chloride has a molecular weight of 255.81 g/mol, XLogP of -3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-4-methylpiperidin-1-ium-3-yl)-methylazanium chloride is sourced from PubChem (CID 163755321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).