4-(dimethylamino)butyl N-(8-decyloctadec-7-enyl)-N-methylcarbamate

C36H72N2O2 — CID 54673034

IUPAC4-(dimethylamino)butyl N-(8-decyloctadec-7-enyl)-N-methylcarbamate
SMILESCCCCCCCCCCC(=CCCCCCCN(C)C(=O)OCCCCN(C)C)CCCCCCCCCC
InChIInChI=1S/C36H72N2O2/c1-6-8-10-12-14-16-19-23-29-35(30-24-20-17-15-13-11-9-7-2)31-25-21-18-22-26-33-38(5)36(39)40-34-28-27-32-37(3)4/h31H,6-30,32-34H2,1-5H3
InChIKeySWCOFMHPTNTIQL-UHFFFAOYSA-N
MW564.98 g/mol
LogP11.34
Rot. Bonds30

About 4-(dimethylamino)butyl N-(8-decyloctadec-7-enyl)-N-methylcarbamate

4-(dimethylamino)butyl N-(8-decyloctadec-7-enyl)-N-methylcarbamate (PubChem CID 54673034) has the molecular formula C36H72N2O2 and a molecular weight of 564.98 g/mol. Its IUPAC name is 4-(dimethylamino)butyl N-(8-decyloctadec-7-enyl)-N-methylcarbamate.

Molecular Properties

Compound Name4-(dimethylamino)butyl N-(8-decyloctadec-7-enyl)-N-methylcarbamate
PubChem CID54673034
Molecular FormulaC36H72N2O2
Molecular Weight564.98 g/mol
Exact Mass564.56
IUPAC Name4-(dimethylamino)butyl N-(8-decyloctadec-7-enyl)-N-methylcarbamate
SMILESCCCCCCCCCCC(=CCCCCCCN(C)C(=O)OCCCCN(C)C)CCCCCCCCCC
InChIInChI=1S/C36H72N2O2/c1-6-8-10-12-14-16-19-23-29-35(30-24-20-17-15-13-11-9-7-2)31-25-21-18-22-26-33-38(5)36(39)40-34-28-27-32-37(3)4/h31H,6-30,32-34H2,1-5H3
InChIKeySWCOFMHPTNTIQL-UHFFFAOYSA-N
XLogP11.34
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.98
LogP ≤ 511.34
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 4-(dimethylamino)butyl N-(8-decyloctadec-7-enyl)-N-methylcarbamate?
The IUPAC name of 4-(dimethylamino)butyl N-(8-decyloctadec-7-enyl)-N-methylcarbamate (CID 54673034) is 4-(dimethylamino)butyl N-(8-decyloctadec-7-enyl)-N-methylcarbamate.
What is the SMILES notation for 4-(dimethylamino)butyl N-(8-decyloctadec-7-enyl)-N-methylcarbamate?
The canonical SMILES for 4-(dimethylamino)butyl N-(8-decyloctadec-7-enyl)-N-methylcarbamate is CCCCCCCCCCC(=CCCCCCCN(C)C(=O)OCCCCN(C)C)CCCCCCCCCC.
What is the InChIKey of 4-(dimethylamino)butyl N-(8-decyloctadec-7-enyl)-N-methylcarbamate?
The InChIKey is SWCOFMHPTNTIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H72N2O2/c1-6-8-10-12-14-16-19-23-29-35(30-24-20-17-15-13-11-9-7-2)31-25-21-18-22-26-33-38(5)36(39)40-34-28-27-32-37(3)4/h31H,6-30,32-34H2,1-5H3.
What are the key properties of 4-(dimethylamino)butyl N-(8-decyloctadec-7-enyl)-N-methylcarbamate?
4-(dimethylamino)butyl N-(8-decyloctadec-7-enyl)-N-methylcarbamate has a molecular weight of 564.98 g/mol, XLogP of 11.34, 30 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)butyl N-(8-decyloctadec-7-enyl)-N-methylcarbamate is sourced from PubChem (CID 54673034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).