N-(cyclohexylmethyl)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]cyclohexanamine

C21H41N2+ — CID 3063255

IUPACN-(cyclohexylmethyl)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]cyclohexanamine
SMILESC[N+]1(CCN(CC2CCCCC2)C2CCCCC2)CCCCC1
InChIInChI=1S/C21H41N2/c1-23(16-9-4-10-17-23)18-15-22(21-13-7-3-8-14-21)19-20-11-5-2-6-12-20/h20-21H,2-19H2,1H3/q+1
InChIKeyGRWHUHXBSXHIOW-UHFFFAOYSA-N
MW321.57 g/mol
LogP4.83
Rot. Bonds6

About N-(cyclohexylmethyl)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]cyclohexanamine

N-(cyclohexylmethyl)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]cyclohexanamine (PubChem CID 3063255) has the molecular formula C21H41N2+ and a molecular weight of 321.57 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]cyclohexanamine.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]cyclohexanamine
PubChem CID3063255
Molecular FormulaC21H41N2+
Molecular Weight321.57 g/mol
Exact Mass321.33
IUPAC NameN-(cyclohexylmethyl)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]cyclohexanamine
SMILESC[N+]1(CCN(CC2CCCCC2)C2CCCCC2)CCCCC1
InChIInChI=1S/C21H41N2/c1-23(16-9-4-10-17-23)18-15-22(21-13-7-3-8-14-21)19-20-11-5-2-6-12-20/h20-21H,2-19H2,1H3/q+1
InChIKeyGRWHUHXBSXHIOW-UHFFFAOYSA-N
XLogP4.83
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.57
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-Cyclohexyl-4-(3-cyclohexylpropyl)piperazine
CID 44598132
1-Ethyl-4-(4-ethylcyclohexyl)piperazine
CID 782189
Piperazine, 1-(cyclohexylmethyl)-4-ethyl-(9CI)
CID 782604
Piperazine, 1-ethyl-4-(4-methylcyclohexyl)-(9CI)
CID 784289
Piperidinium, 1-(2-(cyclohexyl(cyclohexylmethyl)amino)ethyl)-1-methyl-, bromide
CID 3063254
Piperidinium, 1-(2-(bis(cyclohexylmethyl)amino)ethyl)-1-methyl-, bromide
CID 3063692
Piperidine, 1-(2-(bis(cyclohexylmethyl)amino)ethyl)-, dihydrochloride
CID 3064208
Piperidine, 1-(2-(cyclohexyl(cyclohexylmethyl)amino)ethyl)-, dihydrochloride
CID 3064281
2-(2,2-Dicyclohexylethyl)-1-methylpiperidine
CID 15150412
1-(Cyclohexylmethyl)-4-methylpiperazine
CID 783723
1-Methyl-4-(4-methylcyclohexyl)piperazine
CID 783882
1'-(3-Methylcyclohexyl)-1,4'-bipiperidine
CID 2845398

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]cyclohexanamine?
The IUPAC name of N-(cyclohexylmethyl)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]cyclohexanamine (CID 3063255) is N-(cyclohexylmethyl)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]cyclohexanamine.
What is the SMILES notation for N-(cyclohexylmethyl)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]cyclohexanamine?
The canonical SMILES for N-(cyclohexylmethyl)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]cyclohexanamine is C[N+]1(CCN(CC2CCCCC2)C2CCCCC2)CCCCC1.
What is the InChIKey of N-(cyclohexylmethyl)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]cyclohexanamine?
The InChIKey is GRWHUHXBSXHIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N2/c1-23(16-9-4-10-17-23)18-15-22(21-13-7-3-8-14-21)19-20-11-5-2-6-12-20/h20-21H,2-19H2,1H3/q+1.
What are the key properties of N-(cyclohexylmethyl)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]cyclohexanamine?
N-(cyclohexylmethyl)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]cyclohexanamine has a molecular weight of 321.57 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]cyclohexanamine is sourced from PubChem (CID 3063255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).