[(5E,8E,26E,29E)-pentatriaconta-5,8,26,29-tetraen-18-yl] N-[3-[ethyl(methyl)amino]propyl]-N-methylcarbamate

C43H80N2O2 — CID 54674626

IUPAC[(5E,8E,26E,29E)-pentatriaconta-5,8,26,29-tetraen-18-yl] N-[3-[ethyl(methyl)amino]propyl]-N-methylcarbamate
SMILESCCCC/C=C/C/C=C/CCCCCCCCC(CCCCCCC/C=C/C/C=C/CCCCC)OC(=O)N(C)CCCN(C)CC
InChIInChI=1S/C43H80N2O2/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42(47-43(46)45(5)41-37-40-44(4)8-3)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-7-2/h13,15-16,18-19,21-22,24,42H,6-12,14,17,20,23,25-41H2,1-5H3/b15-13+,18-16+,21-19+,24-22+
InChIKeyWSNNFORMXPPTSY-ROFKJJNLSA-N
MW657.12 g/mol
LogP13.39
Rot. Bonds34

About [(5E,8E,26E,29E)-pentatriaconta-5,8,26,29-tetraen-18-yl] N-[3-[ethyl(methyl)amino]propyl]-N-methylcarbamate

[(5E,8E,26E,29E)-pentatriaconta-5,8,26,29-tetraen-18-yl] N-[3-[ethyl(methyl)amino]propyl]-N-methylcarbamate (PubChem CID 54674626) has the molecular formula C43H80N2O2 and a molecular weight of 657.12 g/mol. Its IUPAC name is [(5E,8E,26E,29E)-pentatriaconta-5,8,26,29-tetraen-18-yl] N-[3-[ethyl(methyl)amino]propyl]-N-methylcarbamate.

Molecular Properties

Compound Name[(5E,8E,26E,29E)-pentatriaconta-5,8,26,29-tetraen-18-yl] N-[3-[ethyl(methyl)amino]propyl]-N-methylcarbamate
PubChem CID54674626
Molecular FormulaC43H80N2O2
Molecular Weight657.12 g/mol
Exact Mass656.62
IUPAC Name[(5E,8E,26E,29E)-pentatriaconta-5,8,26,29-tetraen-18-yl] N-[3-[ethyl(methyl)amino]propyl]-N-methylcarbamate
SMILESCCCC/C=C/C/C=C/CCCCCCCCC(CCCCCCC/C=C/C/C=C/CCCCC)OC(=O)N(C)CCCN(C)CC
InChIInChI=1S/C43H80N2O2/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42(47-43(46)45(5)41-37-40-44(4)8-3)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-7-2/h13,15-16,18-19,21-22,24,42H,6-12,14,17,20,23,25-41H2,1-5H3/b15-13+,18-16+,21-19+,24-22+
InChIKeyWSNNFORMXPPTSY-ROFKJJNLSA-N
XLogP13.39
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.12
LogP ≤ 513.39
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

[(6E,9E,30E,33E)-nonatriaconta-6,9,30,33-tetraen-20-yl] N-[3-(dimethylamino)propyl]-N-hexylcarbamate
CID 54671209
[(2Z,5Z,24Z,27Z)-tritriaconta-2,5,24,27-tetraen-14-yl] N-[2-(dimethylamino)ethyl]-N-ethylcarbamate
CID 88891080
[(6Z,9Z,26Z,29Z)-pentatriaconta-6,9,26,29-tetraen-18-yl] 4-(dimethylamino)butanoate
CID 166138288
[(6Z,9Z,12Z,26Z,29Z,32Z)-octatriaconta-6,9,12,26,29,32-hexaen-19-yl] 5-(dimethylamino)pentanoate
CID 139380835
[(6Z,9Z,13E,28Z,31Z)-heptatriaconta-6,9,13,28,31-pentaen-19-yl] 4-(dimethylamino)butanoate
CID 137427745
3-(dimethylamino)propyl [(24Z,27Z)-tritriaconta-24,27-dien-16-yl] carbonate
CID 156666470
3-(dimethylamino)propyl [(21Z,24Z)-triaconta-21,24-dien-13-yl] carbonate;methane
CID 159010618
heptatriaconta-6,9,28,31-tetraen-19-yl 4-[ethyl(propan-2-yl)amino]butanoate
CID 76830312
4-(dimethylamino)butyl [(19Z,22Z)-octacosa-19,22-dien-11-yl] carbonate
CID 90466297
2-[ethyl(methyl)amino]ethyl N-heptatriaconta-6,9,28,31-tetraen-19-ylcarbamate
CID 123359769
9-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxynonadecanoic acid
CID 138130472
(15Z,18Z)-9-[(Z)-tetradec-9-enoyl]oxyhexacosa-15,18-dienoic acid
CID 138157845

Frequently Asked Questions

What is the IUPAC name of [(5E,8E,26E,29E)-pentatriaconta-5,8,26,29-tetraen-18-yl] N-[3-[ethyl(methyl)amino]propyl]-N-methylcarbamate?
The IUPAC name of [(5E,8E,26E,29E)-pentatriaconta-5,8,26,29-tetraen-18-yl] N-[3-[ethyl(methyl)amino]propyl]-N-methylcarbamate (CID 54674626) is [(5E,8E,26E,29E)-pentatriaconta-5,8,26,29-tetraen-18-yl] N-[3-[ethyl(methyl)amino]propyl]-N-methylcarbamate.
What is the SMILES notation for [(5E,8E,26E,29E)-pentatriaconta-5,8,26,29-tetraen-18-yl] N-[3-[ethyl(methyl)amino]propyl]-N-methylcarbamate?
The canonical SMILES for [(5E,8E,26E,29E)-pentatriaconta-5,8,26,29-tetraen-18-yl] N-[3-[ethyl(methyl)amino]propyl]-N-methylcarbamate is CCCC/C=C/C/C=C/CCCCCCCCC(CCCCCCC/C=C/C/C=C/CCCCC)OC(=O)N(C)CCCN(C)CC.
What is the InChIKey of [(5E,8E,26E,29E)-pentatriaconta-5,8,26,29-tetraen-18-yl] N-[3-[ethyl(methyl)amino]propyl]-N-methylcarbamate?
The InChIKey is WSNNFORMXPPTSY-ROFKJJNLSA-N. The full InChI is InChI=1S/C43H80N2O2/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42(47-43(46)45(5)41-37-40-44(4)8-3)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-7-2/h13,15-16,18-19,21-22,24,42H,6-12,14,17,20,23,25-41H2,1-5H3/b15-13+,18-16+,21-19+,24-22+.
What are the key properties of [(5E,8E,26E,29E)-pentatriaconta-5,8,26,29-tetraen-18-yl] N-[3-[ethyl(methyl)amino]propyl]-N-methylcarbamate?
[(5E,8E,26E,29E)-pentatriaconta-5,8,26,29-tetraen-18-yl] N-[3-[ethyl(methyl)amino]propyl]-N-methylcarbamate has a molecular weight of 657.12 g/mol, XLogP of 13.39, 34 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E,8E,26E,29E)-pentatriaconta-5,8,26,29-tetraen-18-yl] N-[3-[ethyl(methyl)amino]propyl]-N-methylcarbamate is sourced from PubChem (CID 54674626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).