[2-[(1-methylpiperidin-1-ium-1-yl)methyl]naphthalen-1-yl] N,N-dimethylcarbamate bromide

C20H27BrN2O2 — CID 3051247

IUPAC[2-[(1-methylpiperidin-1-ium-1-yl)methyl]naphthalen-1-yl] N,N-dimethylcarbamate bromide
SMILESCN(C)C(=O)Oc1c(C[N+]2(C)CCCCC2)ccc2ccccc12.[Br-]
InChIInChI=1S/C20H27N2O2.BrH/c1-21(2)20(23)24-19-17(15-22(3)13-7-4-8-14-22)12-11-16-9-5-6-10-18(16)19;/h5-6,9-12H,4,7-8,13-15H2,1-3H3;1H/q+1;/p-1
InChIKeyYQKUXAIXQSWZNV-UHFFFAOYSA-M
MW407.35 g/mol
LogP1.03
Rot. Bonds3

About [2-[(1-methylpiperidin-1-ium-1-yl)methyl]naphthalen-1-yl] N,N-dimethylcarbamate bromide

[2-[(1-methylpiperidin-1-ium-1-yl)methyl]naphthalen-1-yl] N,N-dimethylcarbamate bromide (PubChem CID 3051247) has the molecular formula C20H27BrN2O2 and a molecular weight of 407.35 g/mol. Its IUPAC name is [2-[(1-methylpiperidin-1-ium-1-yl)methyl]naphthalen-1-yl] N,N-dimethylcarbamate bromide.

Molecular Properties

Compound Name[2-[(1-methylpiperidin-1-ium-1-yl)methyl]naphthalen-1-yl] N,N-dimethylcarbamate bromide
PubChem CID3051247
Molecular FormulaC20H27BrN2O2
Molecular Weight407.35 g/mol
Exact Mass406.13
IUPAC Name[2-[(1-methylpiperidin-1-ium-1-yl)methyl]naphthalen-1-yl] N,N-dimethylcarbamate bromide
SMILESCN(C)C(=O)Oc1c(C[N+]2(C)CCCCC2)ccc2ccccc12.[Br-]
InChIInChI=1S/C20H27N2O2.BrH/c1-21(2)20(23)24-19-17(15-22(3)13-7-4-8-14-22)12-11-16-9-5-6-10-18(16)19;/h5-6,9-12H,4,7-8,13-15H2,1-3H3;1H/q+1;/p-1
InChIKeyYQKUXAIXQSWZNV-UHFFFAOYSA-M
XLogP1.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [2-[(1-methylpiperidin-1-ium-1-yl)methyl]naphthalen-1-yl] N,N-dimethylcarbamate bromide?
The IUPAC name of [2-[(1-methylpiperidin-1-ium-1-yl)methyl]naphthalen-1-yl] N,N-dimethylcarbamate bromide (CID 3051247) is [2-[(1-methylpiperidin-1-ium-1-yl)methyl]naphthalen-1-yl] N,N-dimethylcarbamate bromide.
What is the SMILES notation for [2-[(1-methylpiperidin-1-ium-1-yl)methyl]naphthalen-1-yl] N,N-dimethylcarbamate bromide?
The canonical SMILES for [2-[(1-methylpiperidin-1-ium-1-yl)methyl]naphthalen-1-yl] N,N-dimethylcarbamate bromide is CN(C)C(=O)Oc1c(C[N+]2(C)CCCCC2)ccc2ccccc12.[Br-].
What is the InChIKey of [2-[(1-methylpiperidin-1-ium-1-yl)methyl]naphthalen-1-yl] N,N-dimethylcarbamate bromide?
The InChIKey is YQKUXAIXQSWZNV-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H27N2O2.BrH/c1-21(2)20(23)24-19-17(15-22(3)13-7-4-8-14-22)12-11-16-9-5-6-10-18(16)19;/h5-6,9-12H,4,7-8,13-15H2,1-3H3;1H/q+1;/p-1.
What are the key properties of [2-[(1-methylpiperidin-1-ium-1-yl)methyl]naphthalen-1-yl] N,N-dimethylcarbamate bromide?
[2-[(1-methylpiperidin-1-ium-1-yl)methyl]naphthalen-1-yl] N,N-dimethylcarbamate bromide has a molecular weight of 407.35 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-methylpiperidin-1-ium-1-yl)methyl]naphthalen-1-yl] N,N-dimethylcarbamate bromide is sourced from PubChem (CID 3051247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).