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

C21H41N2+ — CID 171384334

IUPACN-(cyclohexylmethyl)-N-[2-(1-methylpiperidin-1-ium-2-yl)ethyl]cyclohexanamine
SMILESC[NH+]1CCCCC1CCN(CC1CCCCC1)C1CCCCC1
InChIInChI=1S/C21H40N2/c1-22-16-9-8-12-20(22)15-17-23(21-13-6-3-7-14-21)18-19-10-4-2-5-11-19/h19-21H,2-18H2,1H3/p+1
InChIKeyVHQGMYPRKZUJMB-UHFFFAOYSA-O
MW321.57 g/mol
LogP3.66
Rot. Bonds6

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

N-(cyclohexylmethyl)-N-[2-(1-methylpiperidin-1-ium-2-yl)ethyl]cyclohexanamine (PubChem CID 171384334) 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-2-yl)ethyl]cyclohexanamine.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-N-[2-(1-methylpiperidin-1-ium-2-yl)ethyl]cyclohexanamine
PubChem CID171384334
Molecular FormulaC21H41N2+
Molecular Weight321.57 g/mol
Exact Mass321.33
IUPAC NameN-(cyclohexylmethyl)-N-[2-(1-methylpiperidin-1-ium-2-yl)ethyl]cyclohexanamine
SMILESC[NH+]1CCCCC1CCN(CC1CCCCC1)C1CCCCC1
InChIInChI=1S/C21H40N2/c1-22-16-9-8-12-20(22)15-17-23(21-13-6-3-7-14-21)18-19-10-4-2-5-11-19/h19-21H,2-18H2,1H3/p+1
InChIKeyVHQGMYPRKZUJMB-UHFFFAOYSA-O
XLogP3.66
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.57
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-N-[2-(1-methylpiperidin-1-ium-2-yl)ethyl]cyclohexanamine?
The IUPAC name of N-(cyclohexylmethyl)-N-[2-(1-methylpiperidin-1-ium-2-yl)ethyl]cyclohexanamine (CID 171384334) is N-(cyclohexylmethyl)-N-[2-(1-methylpiperidin-1-ium-2-yl)ethyl]cyclohexanamine.
What is the SMILES notation for N-(cyclohexylmethyl)-N-[2-(1-methylpiperidin-1-ium-2-yl)ethyl]cyclohexanamine?
The canonical SMILES for N-(cyclohexylmethyl)-N-[2-(1-methylpiperidin-1-ium-2-yl)ethyl]cyclohexanamine is C[NH+]1CCCCC1CCN(CC1CCCCC1)C1CCCCC1.
What is the InChIKey of N-(cyclohexylmethyl)-N-[2-(1-methylpiperidin-1-ium-2-yl)ethyl]cyclohexanamine?
The InChIKey is VHQGMYPRKZUJMB-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H40N2/c1-22-16-9-8-12-20(22)15-17-23(21-13-6-3-7-14-21)18-19-10-4-2-5-11-19/h19-21H,2-18H2,1H3/p+1.
What are the key properties of N-(cyclohexylmethyl)-N-[2-(1-methylpiperidin-1-ium-2-yl)ethyl]cyclohexanamine?
N-(cyclohexylmethyl)-N-[2-(1-methylpiperidin-1-ium-2-yl)ethyl]cyclohexanamine has a molecular weight of 321.57 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 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-2-yl)ethyl]cyclohexanamine is sourced from PubChem (CID 171384334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).