N-methyl-2-(1-methylpiperidin-1-ium-1-yl)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]ethanamine dibromide

C17H37Br2N3 — CID 3066315

IUPACN-methyl-2-(1-methylpiperidin-1-ium-1-yl)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]ethanamine dibromide
SMILESCN(CC[N+]1(C)CCCCC1)CC[N+]1(C)CCCCC1.[Br-].[Br-]
InChIInChI=1S/C17H37N3.2BrH/c1-18(10-16-19(2)12-6-4-7-13-19)11-17-20(3)14-8-5-9-15-20;;/h4-17H2,1-3H3;2*1H/q+2;;/p-2
InChIKeyJXXZLCMDCGYBNA-UHFFFAOYSA-L
MW443.31 g/mol
LogP-3.81
Rot. Bonds6

About N-methyl-2-(1-methylpiperidin-1-ium-1-yl)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]ethanamine dibromide

N-methyl-2-(1-methylpiperidin-1-ium-1-yl)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]ethanamine dibromide (PubChem CID 3066315) has the molecular formula C17H37Br2N3 and a molecular weight of 443.31 g/mol. Its IUPAC name is N-methyl-2-(1-methylpiperidin-1-ium-1-yl)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]ethanamine dibromide.

Molecular Properties

Compound NameN-methyl-2-(1-methylpiperidin-1-ium-1-yl)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]ethanamine dibromide
PubChem CID3066315
Molecular FormulaC17H37Br2N3
Molecular Weight443.31 g/mol
Exact Mass441.14
IUPAC NameN-methyl-2-(1-methylpiperidin-1-ium-1-yl)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]ethanamine dibromide
SMILESCN(CC[N+]1(C)CCCCC1)CC[N+]1(C)CCCCC1.[Br-].[Br-]
InChIInChI=1S/C17H37N3.2BrH/c1-18(10-16-19(2)12-6-4-7-13-19)11-17-20(3)14-8-5-9-15-20;;/h4-17H2,1-3H3;2*1H/q+2;;/p-2
InChIKeyJXXZLCMDCGYBNA-UHFFFAOYSA-L
XLogP-3.81
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.31
LogP ≤ 5-3.81
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-methyl-2-(1-methylpiperidin-1-ium-1-yl)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]ethanamine dibromide?
The IUPAC name of N-methyl-2-(1-methylpiperidin-1-ium-1-yl)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]ethanamine dibromide (CID 3066315) is N-methyl-2-(1-methylpiperidin-1-ium-1-yl)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]ethanamine dibromide.
What is the SMILES notation for N-methyl-2-(1-methylpiperidin-1-ium-1-yl)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]ethanamine dibromide?
The canonical SMILES for N-methyl-2-(1-methylpiperidin-1-ium-1-yl)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]ethanamine dibromide is CN(CC[N+]1(C)CCCCC1)CC[N+]1(C)CCCCC1.[Br-].[Br-].
What is the InChIKey of N-methyl-2-(1-methylpiperidin-1-ium-1-yl)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]ethanamine dibromide?
The InChIKey is JXXZLCMDCGYBNA-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H37N3.2BrH/c1-18(10-16-19(2)12-6-4-7-13-19)11-17-20(3)14-8-5-9-15-20;;/h4-17H2,1-3H3;2*1H/q+2;;/p-2.
What are the key properties of N-methyl-2-(1-methylpiperidin-1-ium-1-yl)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]ethanamine dibromide?
N-methyl-2-(1-methylpiperidin-1-ium-1-yl)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]ethanamine dibromide has a molecular weight of 443.31 g/mol, XLogP of -3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(1-methylpiperidin-1-ium-1-yl)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]ethanamine dibromide is sourced from PubChem (CID 3066315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).