2-(1-decylpiperidin-1-ium-1-yl)ethyl N-(2-heptoxyphenyl)carbamate

C31H55N2O3+ — CID 3052817

IUPAC2-(1-decylpiperidin-1-ium-1-yl)ethyl N-(2-heptoxyphenyl)carbamate
SMILESCCCCCCCCCC[N+]1(CCOC(=O)Nc2ccccc2OCCCCCCC)CCCCC1
InChIInChI=1S/C31H54N2O3/c1-3-5-7-9-10-11-12-17-23-33(24-18-14-19-25-33)26-28-36-31(34)32-29-21-15-16-22-30(29)35-27-20-13-8-6-4-2/h15-16,21-22H,3-14,17-20,23-28H2,1-2H3/p+1
InChIKeyBRXFCWNNBXPYDI-UHFFFAOYSA-O
MW503.79 g/mol
LogP8.73
Rot. Bonds20

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

2-(1-decylpiperidin-1-ium-1-yl)ethyl N-(2-heptoxyphenyl)carbamate (PubChem CID 3052817) has the molecular formula C31H55N2O3+ and a molecular weight of 503.79 g/mol. Its IUPAC name is 2-(1-decylpiperidin-1-ium-1-yl)ethyl N-(2-heptoxyphenyl)carbamate.

Molecular Properties

Compound Name2-(1-decylpiperidin-1-ium-1-yl)ethyl N-(2-heptoxyphenyl)carbamate
PubChem CID3052817
Molecular FormulaC31H55N2O3+
Molecular Weight503.79 g/mol
Exact Mass503.42
IUPAC Name2-(1-decylpiperidin-1-ium-1-yl)ethyl N-(2-heptoxyphenyl)carbamate
SMILESCCCCCCCCCC[N+]1(CCOC(=O)Nc2ccccc2OCCCCCCC)CCCCC1
InChIInChI=1S/C31H54N2O3/c1-3-5-7-9-10-11-12-17-23-33(24-18-14-19-25-33)26-28-36-31(34)32-29-21-15-16-22-30(29)35-27-20-13-8-6-4-2/h15-16,21-22H,3-14,17-20,23-28H2,1-2H3/p+1
InChIKeyBRXFCWNNBXPYDI-UHFFFAOYSA-O
XLogP8.73
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.79
LogP ≤ 58.73
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-heptylpiperidin-1-ium-1-yl)ethyl N-(2-heptoxyphenyl)carbamate bromide
CID 3052810
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
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-methylpiperidin-1-ium-1-yl)ethanol;bromide
CID 21152865
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-decylpiperidin-1-ium-1-yl)ethyl N-(2-heptoxyphenyl)carbamate?
The IUPAC name of 2-(1-decylpiperidin-1-ium-1-yl)ethyl N-(2-heptoxyphenyl)carbamate (CID 3052817) is 2-(1-decylpiperidin-1-ium-1-yl)ethyl N-(2-heptoxyphenyl)carbamate.
What is the SMILES notation for 2-(1-decylpiperidin-1-ium-1-yl)ethyl N-(2-heptoxyphenyl)carbamate?
The canonical SMILES for 2-(1-decylpiperidin-1-ium-1-yl)ethyl N-(2-heptoxyphenyl)carbamate is CCCCCCCCCC[N+]1(CCOC(=O)Nc2ccccc2OCCCCCCC)CCCCC1.
What is the InChIKey of 2-(1-decylpiperidin-1-ium-1-yl)ethyl N-(2-heptoxyphenyl)carbamate?
The InChIKey is BRXFCWNNBXPYDI-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H54N2O3/c1-3-5-7-9-10-11-12-17-23-33(24-18-14-19-25-33)26-28-36-31(34)32-29-21-15-16-22-30(29)35-27-20-13-8-6-4-2/h15-16,21-22H,3-14,17-20,23-28H2,1-2H3/p+1.
What are the key properties of 2-(1-decylpiperidin-1-ium-1-yl)ethyl N-(2-heptoxyphenyl)carbamate?
2-(1-decylpiperidin-1-ium-1-yl)ethyl N-(2-heptoxyphenyl)carbamate has a molecular weight of 503.79 g/mol, XLogP of 8.73, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-decylpiperidin-1-ium-1-yl)ethyl N-(2-heptoxyphenyl)carbamate is sourced from PubChem (CID 3052817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).