[(6E,9E,30E,33E)-nonatriaconta-6,9,30,33-tetraen-20-yl] N-[3-(dimethylamino)propyl]-N-hexylcarbamate

C51H96N2O2 — CID 54671209

IUPAC[(6E,9E,30E,33E)-nonatriaconta-6,9,30,33-tetraen-20-yl] N-[3-(dimethylamino)propyl]-N-hexylcarbamate
SMILESCCCCC/C=C/C/C=C/CCCCCCCCCC(CCCCCCCCC/C=C/C/C=C/CCCCC)OC(=O)N(CCCCCC)CCCN(C)C
InChIInChI=1S/C51H96N2O2/c1-6-9-12-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45-50(55-51(54)53(48-43-14-11-8-3)49-44-47-52(4)5)46-42-40-38-36-34-32-30-28-26-24-22-20-18-16-13-10-7-2/h17-20,23-26,50H,6-16,21-22,27-49H2,1-5H3/b19-17+,20-18+,25-23+,26-24+
InChIKeyWYWNVVWTOHZXSS-CCXWHWJCSA-N
MW769.34 g/mol
LogP16.51
Rot. Bonds42

About [(6E,9E,30E,33E)-nonatriaconta-6,9,30,33-tetraen-20-yl] N-[3-(dimethylamino)propyl]-N-hexylcarbamate

[(6E,9E,30E,33E)-nonatriaconta-6,9,30,33-tetraen-20-yl] N-[3-(dimethylamino)propyl]-N-hexylcarbamate (PubChem CID 54671209) has the molecular formula C51H96N2O2 and a molecular weight of 769.34 g/mol. Its IUPAC name is [(6E,9E,30E,33E)-nonatriaconta-6,9,30,33-tetraen-20-yl] N-[3-(dimethylamino)propyl]-N-hexylcarbamate.

Molecular Properties

Compound Name[(6E,9E,30E,33E)-nonatriaconta-6,9,30,33-tetraen-20-yl] N-[3-(dimethylamino)propyl]-N-hexylcarbamate
PubChem CID54671209
Molecular FormulaC51H96N2O2
Molecular Weight769.34 g/mol
Exact Mass768.75
IUPAC Name[(6E,9E,30E,33E)-nonatriaconta-6,9,30,33-tetraen-20-yl] N-[3-(dimethylamino)propyl]-N-hexylcarbamate
SMILESCCCCC/C=C/C/C=C/CCCCCCCCCC(CCCCCCCCC/C=C/C/C=C/CCCCC)OC(=O)N(CCCCCC)CCCN(C)C
InChIInChI=1S/C51H96N2O2/c1-6-9-12-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45-50(55-51(54)53(48-43-14-11-8-3)49-44-47-52(4)5)46-42-40-38-36-34-32-30-28-26-24-22-20-18-16-13-10-7-2/h17-20,23-26,50H,6-16,21-22,27-49H2,1-5H3/b19-17+,20-18+,25-23+,26-24+
InChIKeyWYWNVVWTOHZXSS-CCXWHWJCSA-N
XLogP16.51
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds42
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.34
LogP ≤ 516.51
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

[(2Z,5Z,24Z,27Z)-tritriaconta-2,5,24,27-tetraen-14-yl] N-[2-(dimethylamino)ethyl]-N-ethylcarbamate
CID 88891080
4-(dimethylamino)butyl [(19Z,22Z)-octacosa-19,22-dien-11-yl] carbonate
CID 90466297
[(6Z,9Z,12Z,26Z,29Z,32Z)-octatriaconta-6,9,12,26,29,32-hexaen-19-yl] 5-(dimethylamino)pentanoate
CID 139380835
3-(dimethylamino)propyl [(24Z,27Z)-tritriaconta-24,27-dien-16-yl] carbonate
CID 156666470
[(6Z,9Z,26Z,29Z)-pentatriaconta-6,9,26,29-tetraen-18-yl] 4-(dimethylamino)butanoate
CID 166138288
3-(dimethylamino)propyl [(21Z,24Z)-triaconta-21,24-dien-13-yl] carbonate;methane
CID 159010618
[(6Z,9Z,13E,28Z,31Z)-heptatriaconta-6,9,13,28,31-pentaen-19-yl] 4-(dimethylamino)butanoate
CID 137427745
ditridecan-7-yl 10-[3-(dimethylamino)propyl-hexylcarbamoyl]oxynonadecanedioate
CID 176847337
[(5E,8E,26E,29E)-pentatriaconta-5,8,26,29-tetraen-18-yl] N-[3-[ethyl(methyl)amino]propyl]-N-methylcarbamate
CID 54674626
ditridecan-7-yl 10-[3-(dimethylamino)propyl-[4-[(Z)-oct-3-enoxy]-4-oxobutyl]carbamoyl]oxynonadecanedioate
CID 176847326
icos-11-en-2-yl N-hexadecyl-N-octadecylcarbamate
CID 173332608
(13Z,16Z)-N,N-dimethyl-3-nonyldocosa-13,16-dien-1-amine;[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 4-(dimethylamino)butanoate
CID 158542361

Frequently Asked Questions

What is the IUPAC name of [(6E,9E,30E,33E)-nonatriaconta-6,9,30,33-tetraen-20-yl] N-[3-(dimethylamino)propyl]-N-hexylcarbamate?
The IUPAC name of [(6E,9E,30E,33E)-nonatriaconta-6,9,30,33-tetraen-20-yl] N-[3-(dimethylamino)propyl]-N-hexylcarbamate (CID 54671209) is [(6E,9E,30E,33E)-nonatriaconta-6,9,30,33-tetraen-20-yl] N-[3-(dimethylamino)propyl]-N-hexylcarbamate.
What is the SMILES notation for [(6E,9E,30E,33E)-nonatriaconta-6,9,30,33-tetraen-20-yl] N-[3-(dimethylamino)propyl]-N-hexylcarbamate?
The canonical SMILES for [(6E,9E,30E,33E)-nonatriaconta-6,9,30,33-tetraen-20-yl] N-[3-(dimethylamino)propyl]-N-hexylcarbamate is CCCCC/C=C/C/C=C/CCCCCCCCCC(CCCCCCCCC/C=C/C/C=C/CCCCC)OC(=O)N(CCCCCC)CCCN(C)C.
What is the InChIKey of [(6E,9E,30E,33E)-nonatriaconta-6,9,30,33-tetraen-20-yl] N-[3-(dimethylamino)propyl]-N-hexylcarbamate?
The InChIKey is WYWNVVWTOHZXSS-CCXWHWJCSA-N. The full InChI is InChI=1S/C51H96N2O2/c1-6-9-12-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45-50(55-51(54)53(48-43-14-11-8-3)49-44-47-52(4)5)46-42-40-38-36-34-32-30-28-26-24-22-20-18-16-13-10-7-2/h17-20,23-26,50H,6-16,21-22,27-49H2,1-5H3/b19-17+,20-18+,25-23+,26-24+.
What are the key properties of [(6E,9E,30E,33E)-nonatriaconta-6,9,30,33-tetraen-20-yl] N-[3-(dimethylamino)propyl]-N-hexylcarbamate?
[(6E,9E,30E,33E)-nonatriaconta-6,9,30,33-tetraen-20-yl] N-[3-(dimethylamino)propyl]-N-hexylcarbamate has a molecular weight of 769.34 g/mol, XLogP of 16.51, 42 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E,9E,30E,33E)-nonatriaconta-6,9,30,33-tetraen-20-yl] N-[3-(dimethylamino)propyl]-N-hexylcarbamate is sourced from PubChem (CID 54671209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).