2-(1-methylpiperidin-2-yl)ethyl N-[(Z)-icos-14-en-11-ynyl]-N-[(9Z,12Z)-octadeca-9,12-dienyl]carbamate

C47H84N2O2 — CID 155420490

IUPAC2-(1-methylpiperidin-2-yl)ethyl N-[(Z)-icos-14-en-11-ynyl]-N-[(9Z,12Z)-octadeca-9,12-dienyl]carbamate
SMILESCCCCC/C=C\CC#CCCCCCCCCCCN(CCCCCCCC/C=C\C/C=C\CCCCC)C(=O)OCCC1CCCCN1C
InChIInChI=1S/C47H84N2O2/c1-4-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-38-44-49(47(50)51-45-41-46-40-36-39-42-48(46)3)43-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-5-2/h12-15,19,21,46H,4-11,16-17,22-45H2,1-3H3/b14-12-,15-13-,21-19-
InChIKeyZQBHCKZFIQUMFY-KVWNUTKGSA-N
MW709.20 g/mol
LogP14.15
Rot. Bonds33

About 2-(1-methylpiperidin-2-yl)ethyl N-[(Z)-icos-14-en-11-ynyl]-N-[(9Z,12Z)-octadeca-9,12-dienyl]carbamate

2-(1-methylpiperidin-2-yl)ethyl N-[(Z)-icos-14-en-11-ynyl]-N-[(9Z,12Z)-octadeca-9,12-dienyl]carbamate (PubChem CID 155420490) has the molecular formula C47H84N2O2 and a molecular weight of 709.20 g/mol. Its IUPAC name is 2-(1-methylpiperidin-2-yl)ethyl N-[(Z)-icos-14-en-11-ynyl]-N-[(9Z,12Z)-octadeca-9,12-dienyl]carbamate.

Molecular Properties

Compound Name2-(1-methylpiperidin-2-yl)ethyl N-[(Z)-icos-14-en-11-ynyl]-N-[(9Z,12Z)-octadeca-9,12-dienyl]carbamate
PubChem CID155420490
Molecular FormulaC47H84N2O2
Molecular Weight709.20 g/mol
Exact Mass708.65
IUPAC Name2-(1-methylpiperidin-2-yl)ethyl N-[(Z)-icos-14-en-11-ynyl]-N-[(9Z,12Z)-octadeca-9,12-dienyl]carbamate
SMILESCCCCC/C=C\CC#CCCCCCCCCCCN(CCCCCCCC/C=C\C/C=C\CCCCC)C(=O)OCCC1CCCCN1C
InChIInChI=1S/C47H84N2O2/c1-4-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-38-44-49(47(50)51-45-41-46-40-36-39-42-48(46)3)43-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-5-2/h12-15,19,21,46H,4-11,16-17,22-45H2,1-3H3/b14-12-,15-13-,21-19-
InChIKeyZQBHCKZFIQUMFY-KVWNUTKGSA-N
XLogP14.15
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.20
LogP ≤ 514.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpiperidin-2-yl)ethyl N-[(Z)-icos-14-en-11-ynyl]-N-[(9Z,12Z)-octadeca-9,12-dienyl]carbamate?
The IUPAC name of 2-(1-methylpiperidin-2-yl)ethyl N-[(Z)-icos-14-en-11-ynyl]-N-[(9Z,12Z)-octadeca-9,12-dienyl]carbamate (CID 155420490) is 2-(1-methylpiperidin-2-yl)ethyl N-[(Z)-icos-14-en-11-ynyl]-N-[(9Z,12Z)-octadeca-9,12-dienyl]carbamate.
What is the SMILES notation for 2-(1-methylpiperidin-2-yl)ethyl N-[(Z)-icos-14-en-11-ynyl]-N-[(9Z,12Z)-octadeca-9,12-dienyl]carbamate?
The canonical SMILES for 2-(1-methylpiperidin-2-yl)ethyl N-[(Z)-icos-14-en-11-ynyl]-N-[(9Z,12Z)-octadeca-9,12-dienyl]carbamate is CCCCC/C=C\CC#CCCCCCCCCCCN(CCCCCCCC/C=C\C/C=C\CCCCC)C(=O)OCCC1CCCCN1C.
What is the InChIKey of 2-(1-methylpiperidin-2-yl)ethyl N-[(Z)-icos-14-en-11-ynyl]-N-[(9Z,12Z)-octadeca-9,12-dienyl]carbamate?
The InChIKey is ZQBHCKZFIQUMFY-KVWNUTKGSA-N. The full InChI is InChI=1S/C47H84N2O2/c1-4-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-38-44-49(47(50)51-45-41-46-40-36-39-42-48(46)3)43-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-5-2/h12-15,19,21,46H,4-11,16-17,22-45H2,1-3H3/b14-12-,15-13-,21-19-.
What are the key properties of 2-(1-methylpiperidin-2-yl)ethyl N-[(Z)-icos-14-en-11-ynyl]-N-[(9Z,12Z)-octadeca-9,12-dienyl]carbamate?
2-(1-methylpiperidin-2-yl)ethyl N-[(Z)-icos-14-en-11-ynyl]-N-[(9Z,12Z)-octadeca-9,12-dienyl]carbamate has a molecular weight of 709.20 g/mol, XLogP of 14.15, 33 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-2-yl)ethyl N-[(Z)-icos-14-en-11-ynyl]-N-[(9Z,12Z)-octadeca-9,12-dienyl]carbamate is sourced from PubChem (CID 155420490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).