3-(dimethylamino)propyl N,N-bis(octadec-9-enyl)carbamate

C42H82N2O2 — CID 123568767

IUPAC3-(dimethylamino)propyl N,N-bis(octadec-9-enyl)carbamate
SMILESCCCCCCCCC=CCCCCCCCCN(CCCCCCCCC=CCCCCCCCC)C(=O)OCCCN(C)C
InChIInChI=1S/C42H82N2O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-44(42(45)46-41-37-38-43(3)4)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22H,5-18,23-41H2,1-4H3
InChIKeyUUZBALLXPWIBDK-UHFFFAOYSA-N
MW647.13 g/mol
LogP13.45
Rot. Bonds36

About 3-(dimethylamino)propyl N,N-bis(octadec-9-enyl)carbamate

3-(dimethylamino)propyl N,N-bis(octadec-9-enyl)carbamate (PubChem CID 123568767) has the molecular formula C42H82N2O2 and a molecular weight of 647.13 g/mol. Its IUPAC name is 3-(dimethylamino)propyl N,N-bis(octadec-9-enyl)carbamate.

Molecular Properties

Compound Name3-(dimethylamino)propyl N,N-bis(octadec-9-enyl)carbamate
PubChem CID123568767
Molecular FormulaC42H82N2O2
Molecular Weight647.13 g/mol
Exact Mass646.64
IUPAC Name3-(dimethylamino)propyl N,N-bis(octadec-9-enyl)carbamate
SMILESCCCCCCCCC=CCCCCCCCCN(CCCCCCCCC=CCCCCCCCC)C(=O)OCCCN(C)C
InChIInChI=1S/C42H82N2O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-44(42(45)46-41-37-38-43(3)4)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22H,5-18,23-41H2,1-4H3
InChIKeyUUZBALLXPWIBDK-UHFFFAOYSA-N
XLogP13.45
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.13
LogP ≤ 513.45
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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Related Compounds

3-(dimethylamino)propyl N-(2-hexadec-9-enoxyethyl)-N-octadeca-9,12-dienylcarbamate
CID 123192613
2-[2-(dimethylamino)ethyl-methylamino]ethyl N-nonyl-N-[(Z)-octadec-9-enyl]carbamate
CID 153372699
[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethoxycarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate
CID 118084754
4-hydroxybutyl N,N-bis[(9Z,12Z)-octadeca-9,12-dienyl]carbamate
CID 118057450
octyl N,N-di(nonyl)carbamate
CID 168918776
octyl N,N-di(undecyl)carbamate
CID 168918683
propyl N,N-diheptylcarbamate
CID 168918832
(Z)-N,N-dimethylhenicos-12-en-1-amine
CID 173308130
(E)-N,N-dimethylhexadec-10-en-1-amine
CID 102116363
N,N-dimethylhexadec-7-en-1-amine
CID 3085374
2-aminoacetic acid;(Z)-N,N-dimethyloctadec-9-en-1-amine
CID 88520561
3-[[2-(dimethylamino)acetyl]-(3-octadec-9-enoyloxypropyl)amino]propyl octadec-9-enoate
CID 123189655

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl N,N-bis(octadec-9-enyl)carbamate?
The IUPAC name of 3-(dimethylamino)propyl N,N-bis(octadec-9-enyl)carbamate (CID 123568767) is 3-(dimethylamino)propyl N,N-bis(octadec-9-enyl)carbamate.
What is the SMILES notation for 3-(dimethylamino)propyl N,N-bis(octadec-9-enyl)carbamate?
The canonical SMILES for 3-(dimethylamino)propyl N,N-bis(octadec-9-enyl)carbamate is CCCCCCCCC=CCCCCCCCCN(CCCCCCCCC=CCCCCCCCC)C(=O)OCCCN(C)C.
What is the InChIKey of 3-(dimethylamino)propyl N,N-bis(octadec-9-enyl)carbamate?
The InChIKey is UUZBALLXPWIBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H82N2O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-44(42(45)46-41-37-38-43(3)4)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22H,5-18,23-41H2,1-4H3.
What are the key properties of 3-(dimethylamino)propyl N,N-bis(octadec-9-enyl)carbamate?
3-(dimethylamino)propyl N,N-bis(octadec-9-enyl)carbamate has a molecular weight of 647.13 g/mol, XLogP of 13.45, 36 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl N,N-bis(octadec-9-enyl)carbamate is sourced from PubChem (CID 123568767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).