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

C21H41BrN2 — CID 3063254

IUPACN-(cyclohexylmethyl)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]cyclohexanamine bromide
SMILESC[N+]1(CCN(CC2CCCCC2)C2CCCCC2)CCCCC1.[Br-]
InChIInChI=1S/C21H41N2.BrH/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;1H/q+1;/p-1
InChIKeyBIIRFAOHNLRSKY-UHFFFAOYSA-M
MW401.48 g/mol
LogP1.84
Rot. Bonds6

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

N-(cyclohexylmethyl)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]cyclohexanamine bromide (PubChem CID 3063254) has the molecular formula C21H41BrN2 and a molecular weight of 401.48 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]cyclohexanamine bromide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]cyclohexanamine bromide
PubChem CID3063254
Molecular FormulaC21H41BrN2
Molecular Weight401.48 g/mol
Exact Mass400.25
IUPAC NameN-(cyclohexylmethyl)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]cyclohexanamine bromide
SMILESC[N+]1(CCN(CC2CCCCC2)C2CCCCC2)CCCCC1.[Br-]
InChIInChI=1S/C21H41N2.BrH/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;1H/q+1;/p-1
InChIKeyBIIRFAOHNLRSKY-UHFFFAOYSA-M
XLogP1.84
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 51.84
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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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]cyclohexanamine bromide?
The IUPAC name of N-(cyclohexylmethyl)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]cyclohexanamine bromide (CID 3063254) is N-(cyclohexylmethyl)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]cyclohexanamine bromide.
What is the SMILES notation for N-(cyclohexylmethyl)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]cyclohexanamine bromide?
The canonical SMILES for N-(cyclohexylmethyl)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]cyclohexanamine bromide is C[N+]1(CCN(CC2CCCCC2)C2CCCCC2)CCCCC1.[Br-].
What is the InChIKey of N-(cyclohexylmethyl)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]cyclohexanamine bromide?
The InChIKey is BIIRFAOHNLRSKY-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H41N2.BrH/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;1H/q+1;/p-1.
What are the key properties of N-(cyclohexylmethyl)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]cyclohexanamine bromide?
N-(cyclohexylmethyl)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]cyclohexanamine bromide has a molecular weight of 401.48 g/mol, XLogP of 1.84, 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 bromide is sourced from PubChem (CID 3063254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).