(1-methylpiperidin-4-yl) N-decyl-N-[(Z)-octadec-9-enyl]carbamate

C35H68N2O2 — CID 71239305

IUPAC(1-methylpiperidin-4-yl) N-decyl-N-[(Z)-octadec-9-enyl]carbamate
SMILESCCCCCCCC/C=C\CCCCCCCCN(CCCCCCCCCC)C(=O)OC1CCN(C)CC1
InChIInChI=1S/C35H68N2O2/c1-4-6-8-10-12-14-15-16-17-18-19-20-21-23-25-27-31-37(30-26-24-22-13-11-9-7-5-2)35(38)39-34-28-32-36(3)33-29-34/h16-17,34H,4-15,18-33H2,1-3H3/b17-16-
InChIKeyFYZYUOJMDHLRKS-MSUUIHNZSA-N
MW548.94 g/mol
LogP10.70
Rot. Bonds26

About (1-methylpiperidin-4-yl) N-decyl-N-[(Z)-octadec-9-enyl]carbamate

(1-methylpiperidin-4-yl) N-decyl-N-[(Z)-octadec-9-enyl]carbamate (PubChem CID 71239305) has the molecular formula C35H68N2O2 and a molecular weight of 548.94 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) N-decyl-N-[(Z)-octadec-9-enyl]carbamate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl) N-decyl-N-[(Z)-octadec-9-enyl]carbamate
PubChem CID71239305
Molecular FormulaC35H68N2O2
Molecular Weight548.94 g/mol
Exact Mass548.53
IUPAC Name(1-methylpiperidin-4-yl) N-decyl-N-[(Z)-octadec-9-enyl]carbamate
SMILESCCCCCCCC/C=C\CCCCCCCCN(CCCCCCCCCC)C(=O)OC1CCN(C)CC1
InChIInChI=1S/C35H68N2O2/c1-4-6-8-10-12-14-15-16-17-18-19-20-21-23-25-27-31-37(30-26-24-22-13-11-9-7-5-2)35(38)39-34-28-32-36(3)33-29-34/h16-17,34H,4-15,18-33H2,1-3H3/b17-16-
InChIKeyFYZYUOJMDHLRKS-MSUUIHNZSA-N
XLogP10.70
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.94
LogP ≤ 510.70
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'}

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Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl) N-decyl-N-[(Z)-octadec-9-enyl]carbamate?
The IUPAC name of (1-methylpiperidin-4-yl) N-decyl-N-[(Z)-octadec-9-enyl]carbamate (CID 71239305) is (1-methylpiperidin-4-yl) N-decyl-N-[(Z)-octadec-9-enyl]carbamate.
What is the SMILES notation for (1-methylpiperidin-4-yl) N-decyl-N-[(Z)-octadec-9-enyl]carbamate?
The canonical SMILES for (1-methylpiperidin-4-yl) N-decyl-N-[(Z)-octadec-9-enyl]carbamate is CCCCCCCC/C=C\CCCCCCCCN(CCCCCCCCCC)C(=O)OC1CCN(C)CC1.
What is the InChIKey of (1-methylpiperidin-4-yl) N-decyl-N-[(Z)-octadec-9-enyl]carbamate?
The InChIKey is FYZYUOJMDHLRKS-MSUUIHNZSA-N. The full InChI is InChI=1S/C35H68N2O2/c1-4-6-8-10-12-14-15-16-17-18-19-20-21-23-25-27-31-37(30-26-24-22-13-11-9-7-5-2)35(38)39-34-28-32-36(3)33-29-34/h16-17,34H,4-15,18-33H2,1-3H3/b17-16-.
What are the key properties of (1-methylpiperidin-4-yl) N-decyl-N-[(Z)-octadec-9-enyl]carbamate?
(1-methylpiperidin-4-yl) N-decyl-N-[(Z)-octadec-9-enyl]carbamate has a molecular weight of 548.94 g/mol, XLogP of 10.70, 26 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl) N-decyl-N-[(Z)-octadec-9-enyl]carbamate is sourced from PubChem (CID 71239305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).