2-[ethyl(methyl)amino]ethyl N-heptatriaconta-6,9,28,31-tetraen-19-ylcarbamate

C43H80N2O2 — CID 123359769

IUPAC2-[ethyl(methyl)amino]ethyl N-heptatriaconta-6,9,28,31-tetraen-19-ylcarbamate
SMILESCCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)NC(=O)OCCN(C)CC
InChIInChI=1S/C43H80N2O2/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-42(44-43(46)47-41-40-45(4)7-3)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2/h14-17,20-23,42H,5-13,18-19,24-41H2,1-4H3,(H,44,46)
InChIKeyRXZNIAHPZLSBMU-UHFFFAOYSA-N
MW657.12 g/mol
LogP13.44
Rot. Bonds35

About 2-[ethyl(methyl)amino]ethyl N-heptatriaconta-6,9,28,31-tetraen-19-ylcarbamate

2-[ethyl(methyl)amino]ethyl N-heptatriaconta-6,9,28,31-tetraen-19-ylcarbamate (PubChem CID 123359769) has the molecular formula C43H80N2O2 and a molecular weight of 657.12 g/mol. Its IUPAC name is 2-[ethyl(methyl)amino]ethyl N-heptatriaconta-6,9,28,31-tetraen-19-ylcarbamate.

Molecular Properties

Compound Name2-[ethyl(methyl)amino]ethyl N-heptatriaconta-6,9,28,31-tetraen-19-ylcarbamate
PubChem CID123359769
Molecular FormulaC43H80N2O2
Molecular Weight657.12 g/mol
Exact Mass656.62
IUPAC Name2-[ethyl(methyl)amino]ethyl N-heptatriaconta-6,9,28,31-tetraen-19-ylcarbamate
SMILESCCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)NC(=O)OCCN(C)CC
InChIInChI=1S/C43H80N2O2/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-42(44-43(46)47-41-40-45(4)7-3)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2/h14-17,20-23,42H,5-13,18-19,24-41H2,1-4H3,(H,44,46)
InChIKeyRXZNIAHPZLSBMU-UHFFFAOYSA-N
XLogP13.44
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.12
LogP ≤ 513.44
H-Bond Donors ≤ 51
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)-N-[(25Z,28Z)-tetratriaconta-25,28-dien-16-yl]propanamide
CID 166762826
[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamic acid
CID 138524490
2-[methyl(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate
CID 123369708
[(5E,8E,26E,29E)-pentatriaconta-5,8,26,29-tetraen-18-yl] N-[3-[ethyl(methyl)amino]propyl]-N-methylcarbamate
CID 54674626
methyl (9Z,12Z)-2-hydroxyoctadeca-9,12-dienoate
CID 20839371
3-(dimethylamino)propyl N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]carbamate;molecular hydrogen
CID 143992108
2-(dimethylamino)ethyl (13Z,16Z)-4-[(9Z,12Z)-octadeca-9,12-dienyl]docosa-13,16-dienoate
CID 58069623
2-[2-(diethylamino)ethyl-methylamino]ethanol;2-[2-(diethylamino)ethyl-methylamino]ethyl [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] carbonate
CID 159125317
ethyl N-[1,3-bis[(Z)-octadec-9-enoxy]propan-2-yl]carbamate
CID 142645267
acetamide;2-(dimethylamino)-N-[(Z)-heptacos-18-en-10-yl]acetamide
CID 157145997
2-[methyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate;hydrochloride
CID 173188772
3-(methylamino)propyl N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]carbamate
CID 130350648

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(methyl)amino]ethyl N-heptatriaconta-6,9,28,31-tetraen-19-ylcarbamate?
The IUPAC name of 2-[ethyl(methyl)amino]ethyl N-heptatriaconta-6,9,28,31-tetraen-19-ylcarbamate (CID 123359769) is 2-[ethyl(methyl)amino]ethyl N-heptatriaconta-6,9,28,31-tetraen-19-ylcarbamate.
What is the SMILES notation for 2-[ethyl(methyl)amino]ethyl N-heptatriaconta-6,9,28,31-tetraen-19-ylcarbamate?
The canonical SMILES for 2-[ethyl(methyl)amino]ethyl N-heptatriaconta-6,9,28,31-tetraen-19-ylcarbamate is CCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)NC(=O)OCCN(C)CC.
What is the InChIKey of 2-[ethyl(methyl)amino]ethyl N-heptatriaconta-6,9,28,31-tetraen-19-ylcarbamate?
The InChIKey is RXZNIAHPZLSBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H80N2O2/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-42(44-43(46)47-41-40-45(4)7-3)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2/h14-17,20-23,42H,5-13,18-19,24-41H2,1-4H3,(H,44,46).
What are the key properties of 2-[ethyl(methyl)amino]ethyl N-heptatriaconta-6,9,28,31-tetraen-19-ylcarbamate?
2-[ethyl(methyl)amino]ethyl N-heptatriaconta-6,9,28,31-tetraen-19-ylcarbamate has a molecular weight of 657.12 g/mol, XLogP of 13.44, 35 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(methyl)amino]ethyl N-heptatriaconta-6,9,28,31-tetraen-19-ylcarbamate is sourced from PubChem (CID 123359769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).