2-(1-heptylpiperidin-1-ium-1-yl)ethyl N-(2-heptoxyphenyl)carbamate bromide

C28H49BrN2O3 — CID 3052810

IUPAC2-(1-heptylpiperidin-1-ium-1-yl)ethyl N-(2-heptoxyphenyl)carbamate bromide
SMILESCCCCCCCOc1ccccc1NC(=O)OCC[N+]1(CCCCCCC)CCCCC1.[Br-]
InChIInChI=1S/C28H48N2O3.BrH/c1-3-5-7-9-14-20-30(21-15-11-16-22-30)23-25-33-28(31)29-26-18-12-13-19-27(26)32-24-17-10-8-6-4-2;/h12-13,18-19H,3-11,14-17,20-25H2,1-2H3;1H
InChIKeyAWRASFOBXPXEHS-UHFFFAOYSA-N
MW541.62 g/mol
LogP4.56
Rot. Bonds17

About 2-(1-heptylpiperidin-1-ium-1-yl)ethyl N-(2-heptoxyphenyl)carbamate bromide

2-(1-heptylpiperidin-1-ium-1-yl)ethyl N-(2-heptoxyphenyl)carbamate bromide (PubChem CID 3052810) has the molecular formula C28H49BrN2O3 and a molecular weight of 541.62 g/mol. Its IUPAC name is 2-(1-heptylpiperidin-1-ium-1-yl)ethyl N-(2-heptoxyphenyl)carbamate bromide.

Molecular Properties

Compound Name2-(1-heptylpiperidin-1-ium-1-yl)ethyl N-(2-heptoxyphenyl)carbamate bromide
PubChem CID3052810
Molecular FormulaC28H49BrN2O3
Molecular Weight541.62 g/mol
Exact Mass540.29
IUPAC Name2-(1-heptylpiperidin-1-ium-1-yl)ethyl N-(2-heptoxyphenyl)carbamate bromide
SMILESCCCCCCCOc1ccccc1NC(=O)OCC[N+]1(CCCCCCC)CCCCC1.[Br-]
InChIInChI=1S/C28H48N2O3.BrH/c1-3-5-7-9-14-20-30(21-15-11-16-22-30)23-25-33-28(31)29-26-18-12-13-19-27(26)32-24-17-10-8-6-4-2;/h12-13,18-19H,3-11,14-17,20-25H2,1-2H3;1H
InChIKeyAWRASFOBXPXEHS-UHFFFAOYSA-N
XLogP4.56
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.62
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(1-decylpiperidin-1-ium-1-yl)ethyl N-(2-heptoxyphenyl)carbamate
CID 3052817
2-(1-butylpiperidin-1-ium-1-yl)ethyl N-(2-pentoxyphenyl)carbamate
CID 3054187
N-(2-heptoxyphenyl)carbamate;2-(1-nonylpiperidin-1-ium-1-yl)ethanol;bromide
CID 21152843
2-(azepan-1-yl)ethyl N-(2-pentoxyphenyl)carbamate;hydrochloride
CID 138400224
N-(2-heptoxyphenyl)carbamate;2-(1-methylpiperidin-1-ium-1-yl)ethanol;bromide
CID 21152865
2-(4-ethylpiperazin-1-yl)ethyl N-(2-heptoxyphenyl)carbamate
CID 3072265
2-(4-methylpiperazin-1-yl)ethyl N-(2-heptoxyphenyl)carbamate
CID 24836479
N-(2-heptoxyphenyl)carbamate;2-(1-methylpiperidin-1-ium-1-yl)ethanol;hydrobromide
CID 21152866
N-(2-heptoxyphenyl)carbamate;2-(1-prop-2-enylpiperidin-1-ium-1-yl)ethanol;hydrobromide
CID 21152851
2-(1-propylpyrrolidin-1-ium-1-yl)ethyl 4-[(2-octoxybenzoyl)amino]benzoate
CID 154676533
[3-(butylamino)-2-hydroxypropyl] N-(2-pentoxyphenyl)carbamate
CID 10428105
1,3-di(piperidin-1-yl)propan-2-yl N-(2-hexoxyphenyl)carbamate;dihydrochloride
CID 3087312

Frequently Asked Questions

What is the IUPAC name of 2-(1-heptylpiperidin-1-ium-1-yl)ethyl N-(2-heptoxyphenyl)carbamate bromide?
The IUPAC name of 2-(1-heptylpiperidin-1-ium-1-yl)ethyl N-(2-heptoxyphenyl)carbamate bromide (CID 3052810) is 2-(1-heptylpiperidin-1-ium-1-yl)ethyl N-(2-heptoxyphenyl)carbamate bromide.
What is the SMILES notation for 2-(1-heptylpiperidin-1-ium-1-yl)ethyl N-(2-heptoxyphenyl)carbamate bromide?
The canonical SMILES for 2-(1-heptylpiperidin-1-ium-1-yl)ethyl N-(2-heptoxyphenyl)carbamate bromide is CCCCCCCOc1ccccc1NC(=O)OCC[N+]1(CCCCCCC)CCCCC1.[Br-].
What is the InChIKey of 2-(1-heptylpiperidin-1-ium-1-yl)ethyl N-(2-heptoxyphenyl)carbamate bromide?
The InChIKey is AWRASFOBXPXEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N2O3.BrH/c1-3-5-7-9-14-20-30(21-15-11-16-22-30)23-25-33-28(31)29-26-18-12-13-19-27(26)32-24-17-10-8-6-4-2;/h12-13,18-19H,3-11,14-17,20-25H2,1-2H3;1H.
What are the key properties of 2-(1-heptylpiperidin-1-ium-1-yl)ethyl N-(2-heptoxyphenyl)carbamate bromide?
2-(1-heptylpiperidin-1-ium-1-yl)ethyl N-(2-heptoxyphenyl)carbamate bromide has a molecular weight of 541.62 g/mol, XLogP of 4.56, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-heptylpiperidin-1-ium-1-yl)ethyl N-(2-heptoxyphenyl)carbamate bromide is sourced from PubChem (CID 3052810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).