N,N-bis(cyclohexylmethyl)-2-(1-methylpiperidin-1-ium-1-yl)ethanamine bromide

C22H43BrN2 — CID 3063692

IUPACN,N-bis(cyclohexylmethyl)-2-(1-methylpiperidin-1-ium-1-yl)ethanamine bromide
SMILESC[N+]1(CCN(CC2CCCCC2)CC2CCCCC2)CCCCC1.[Br-]
InChIInChI=1S/C22H43N2.BrH/c1-24(16-9-4-10-17-24)18-15-23(19-21-11-5-2-6-12-21)20-22-13-7-3-8-14-22;/h21-22H,2-20H2,1H3;1H/q+1;/p-1
InChIKeyVXMNBFBBSXFCDB-UHFFFAOYSA-M
MW415.50 g/mol
LogP2.08
Rot. Bonds7

About N,N-bis(cyclohexylmethyl)-2-(1-methylpiperidin-1-ium-1-yl)ethanamine bromide

N,N-bis(cyclohexylmethyl)-2-(1-methylpiperidin-1-ium-1-yl)ethanamine bromide (PubChem CID 3063692) has the molecular formula C22H43BrN2 and a molecular weight of 415.50 g/mol. Its IUPAC name is N,N-bis(cyclohexylmethyl)-2-(1-methylpiperidin-1-ium-1-yl)ethanamine bromide.

Molecular Properties

Compound NameN,N-bis(cyclohexylmethyl)-2-(1-methylpiperidin-1-ium-1-yl)ethanamine bromide
PubChem CID3063692
Molecular FormulaC22H43BrN2
Molecular Weight415.50 g/mol
Exact Mass414.26
IUPAC NameN,N-bis(cyclohexylmethyl)-2-(1-methylpiperidin-1-ium-1-yl)ethanamine bromide
SMILESC[N+]1(CCN(CC2CCCCC2)CC2CCCCC2)CCCCC1.[Br-]
InChIInChI=1S/C22H43N2.BrH/c1-24(16-9-4-10-17-24)18-15-23(19-21-11-5-2-6-12-21)20-22-13-7-3-8-14-22;/h21-22H,2-20H2,1H3;1H/q+1;/p-1
InChIKeyVXMNBFBBSXFCDB-UHFFFAOYSA-M
XLogP2.08
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 52.08
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,N-bis(cyclohexylmethyl)-2-(1-methylpiperidin-1-ium-1-yl)ethanamine bromide?
The IUPAC name of N,N-bis(cyclohexylmethyl)-2-(1-methylpiperidin-1-ium-1-yl)ethanamine bromide (CID 3063692) is N,N-bis(cyclohexylmethyl)-2-(1-methylpiperidin-1-ium-1-yl)ethanamine bromide.
What is the SMILES notation for N,N-bis(cyclohexylmethyl)-2-(1-methylpiperidin-1-ium-1-yl)ethanamine bromide?
The canonical SMILES for N,N-bis(cyclohexylmethyl)-2-(1-methylpiperidin-1-ium-1-yl)ethanamine bromide is C[N+]1(CCN(CC2CCCCC2)CC2CCCCC2)CCCCC1.[Br-].
What is the InChIKey of N,N-bis(cyclohexylmethyl)-2-(1-methylpiperidin-1-ium-1-yl)ethanamine bromide?
The InChIKey is VXMNBFBBSXFCDB-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H43N2.BrH/c1-24(16-9-4-10-17-24)18-15-23(19-21-11-5-2-6-12-21)20-22-13-7-3-8-14-22;/h21-22H,2-20H2,1H3;1H/q+1;/p-1.
What are the key properties of N,N-bis(cyclohexylmethyl)-2-(1-methylpiperidin-1-ium-1-yl)ethanamine bromide?
N,N-bis(cyclohexylmethyl)-2-(1-methylpiperidin-1-ium-1-yl)ethanamine bromide has a molecular weight of 415.50 g/mol, XLogP of 2.08, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(cyclohexylmethyl)-2-(1-methylpiperidin-1-ium-1-yl)ethanamine bromide is sourced from PubChem (CID 3063692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).