3-(dimethylamino)propyl N-(2-hexadec-9-enoxyethyl)-N-octadeca-9,12-dienylcarbamate

C42H80N2O3 — CID 123192613

IUPAC3-(dimethylamino)propyl N-(2-hexadec-9-enoxyethyl)-N-octadeca-9,12-dienylcarbamate
SMILESCCCCCC=CCC=CCCCCCCCCN(CCOCCCCCCCCC=CCCCCCC)C(=O)OCCCN(C)C
InChIInChI=1S/C42H80N2O3/c1-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-37-44(42(45)47-40-35-36-43(3)4)38-41-46-39-34-32-30-28-26-24-20-18-16-14-12-10-8-6-2/h13,15-16,18-19,21H,5-12,14,17,20,22-41H2,1-4H3
InChIKeyFUJZJPFLAMJWLA-UHFFFAOYSA-N
MW661.11 g/mol
LogP12.46
Rot. Bonds36

About 3-(dimethylamino)propyl N-(2-hexadec-9-enoxyethyl)-N-octadeca-9,12-dienylcarbamate

3-(dimethylamino)propyl N-(2-hexadec-9-enoxyethyl)-N-octadeca-9,12-dienylcarbamate (PubChem CID 123192613) has the molecular formula C42H80N2O3 and a molecular weight of 661.11 g/mol. Its IUPAC name is 3-(dimethylamino)propyl N-(2-hexadec-9-enoxyethyl)-N-octadeca-9,12-dienylcarbamate.

Molecular Properties

Compound Name3-(dimethylamino)propyl N-(2-hexadec-9-enoxyethyl)-N-octadeca-9,12-dienylcarbamate
PubChem CID123192613
Molecular FormulaC42H80N2O3
Molecular Weight661.11 g/mol
Exact Mass660.62
IUPAC Name3-(dimethylamino)propyl N-(2-hexadec-9-enoxyethyl)-N-octadeca-9,12-dienylcarbamate
SMILESCCCCCC=CCC=CCCCCCCCCN(CCOCCCCCCCCC=CCCCCCC)C(=O)OCCCN(C)C
InChIInChI=1S/C42H80N2O3/c1-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-37-44(42(45)47-40-35-36-43(3)4)38-41-46-39-34-32-30-28-26-24-20-18-16-14-12-10-8-6-2/h13,15-16,18-19,21H,5-12,14,17,20,22-41H2,1-4H3
InChIKeyFUJZJPFLAMJWLA-UHFFFAOYSA-N
XLogP12.46
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.11
LogP ≤ 512.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,N-bis(octadec-9-enyl)carbamate
CID 123568767
4-hydroxybutyl N,N-bis[(9Z,12Z)-octadeca-9,12-dienyl]carbamate
CID 118057450
3-(dimethylamino)-N,N-bis[2-[(Z)-octadec-9-enoxy]ethyl]propanamide
CID 89427345
2-[2-(dimethylamino)ethyl-methylamino]ethyl N-nonyl-N-[(Z)-octadec-9-enyl]carbamate
CID 153372699
3-(dimethylamino)propyl 1-[(9Z,12Z)-octadeca-9,12-dienoxy]icosan-2-yl carbonate
CID 155018712
4-(dimethylamino)butyl [(19Z,22Z)-octacosa-19,22-dien-11-yl] carbonate
CID 90466297
octyl N,N-di(nonyl)carbamate
CID 168918776
octyl N,N-di(undecyl)carbamate
CID 168918683
bis(octadeca-9,12-dienyl) 2-[3-(dimethylamino)propyl]propanedioate
CID 76830266
1-O-dodecyl 3-O-[(9Z,12Z)-octadeca-9,12-dienyl] 2-[3-(dimethylamino)propyl]propanedioate
CID 134388273
1-O-octadeca-9,12-dienyl 3-O-octadecyl 2-[3-(dimethylamino)propyl]propanedioate
CID 91201587
3-(dimethylamino)propyl [(24Z,27Z)-tritriaconta-24,27-dien-16-yl] carbonate
CID 156666470

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl N-(2-hexadec-9-enoxyethyl)-N-octadeca-9,12-dienylcarbamate?
The IUPAC name of 3-(dimethylamino)propyl N-(2-hexadec-9-enoxyethyl)-N-octadeca-9,12-dienylcarbamate (CID 123192613) is 3-(dimethylamino)propyl N-(2-hexadec-9-enoxyethyl)-N-octadeca-9,12-dienylcarbamate.
What is the SMILES notation for 3-(dimethylamino)propyl N-(2-hexadec-9-enoxyethyl)-N-octadeca-9,12-dienylcarbamate?
The canonical SMILES for 3-(dimethylamino)propyl N-(2-hexadec-9-enoxyethyl)-N-octadeca-9,12-dienylcarbamate is CCCCCC=CCC=CCCCCCCCCN(CCOCCCCCCCCC=CCCCCCC)C(=O)OCCCN(C)C.
What is the InChIKey of 3-(dimethylamino)propyl N-(2-hexadec-9-enoxyethyl)-N-octadeca-9,12-dienylcarbamate?
The InChIKey is FUJZJPFLAMJWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H80N2O3/c1-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-37-44(42(45)47-40-35-36-43(3)4)38-41-46-39-34-32-30-28-26-24-20-18-16-14-12-10-8-6-2/h13,15-16,18-19,21H,5-12,14,17,20,22-41H2,1-4H3.
What are the key properties of 3-(dimethylamino)propyl N-(2-hexadec-9-enoxyethyl)-N-octadeca-9,12-dienylcarbamate?
3-(dimethylamino)propyl N-(2-hexadec-9-enoxyethyl)-N-octadeca-9,12-dienylcarbamate has a molecular weight of 661.11 g/mol, XLogP of 12.46, 36 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl N-(2-hexadec-9-enoxyethyl)-N-octadeca-9,12-dienylcarbamate is sourced from PubChem (CID 123192613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).