[(2Z,5Z,24Z,27Z)-tritriaconta-2,5,24,27-tetraen-14-yl] N-[2-(dimethylamino)ethyl]-N-ethylcarbamate

C40H74N2O2 — CID 88891080

IUPAC[(2Z,5Z,24Z,27Z)-tritriaconta-2,5,24,27-tetraen-14-yl] N-[2-(dimethylamino)ethyl]-N-ethylcarbamate
SMILESC/C=C\C/C=C\CCCCCCCC(CCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)N(CC)CCN(C)C
InChIInChI=1S/C40H74N2O2/c1-6-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-39(44-40(43)42(8-3)38-37-41(4)5)35-33-31-29-27-25-18-16-14-12-10-7-2/h7,10,14-17,20-21,39H,6,8-9,11-13,18-19,22-38H2,1-5H3/b10-7-,16-14-,17-15-,21-20-
InChIKeyBKUXARXTKZKNGM-COZWFQAFSA-N
MW615.04 g/mol
LogP12.22
Rot. Bonds31

About [(2Z,5Z,24Z,27Z)-tritriaconta-2,5,24,27-tetraen-14-yl] N-[2-(dimethylamino)ethyl]-N-ethylcarbamate

[(2Z,5Z,24Z,27Z)-tritriaconta-2,5,24,27-tetraen-14-yl] N-[2-(dimethylamino)ethyl]-N-ethylcarbamate (PubChem CID 88891080) has the molecular formula C40H74N2O2 and a molecular weight of 615.04 g/mol. Its IUPAC name is [(2Z,5Z,24Z,27Z)-tritriaconta-2,5,24,27-tetraen-14-yl] N-[2-(dimethylamino)ethyl]-N-ethylcarbamate.

Molecular Properties

Compound Name[(2Z,5Z,24Z,27Z)-tritriaconta-2,5,24,27-tetraen-14-yl] N-[2-(dimethylamino)ethyl]-N-ethylcarbamate
PubChem CID88891080
Molecular FormulaC40H74N2O2
Molecular Weight615.04 g/mol
Exact Mass614.58
IUPAC Name[(2Z,5Z,24Z,27Z)-tritriaconta-2,5,24,27-tetraen-14-yl] N-[2-(dimethylamino)ethyl]-N-ethylcarbamate
SMILESC/C=C\C/C=C\CCCCCCCC(CCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)N(CC)CCN(C)C
InChIInChI=1S/C40H74N2O2/c1-6-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-39(44-40(43)42(8-3)38-37-41(4)5)35-33-31-29-27-25-18-16-14-12-10-7-2/h7,10,14-17,20-21,39H,6,8-9,11-13,18-19,22-38H2,1-5H3/b10-7-,16-14-,17-15-,21-20-
InChIKeyBKUXARXTKZKNGM-COZWFQAFSA-N
XLogP12.22
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.04
LogP ≤ 512.22
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
[(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
[(5E,8E,26E,29E)-pentatriaconta-5,8,26,29-tetraen-18-yl] N-[3-[ethyl(methyl)amino]propyl]-N-methylcarbamate
CID 54674626
3-(dimethylamino)propyl [(24Z,27Z)-tritriaconta-24,27-dien-16-yl] carbonate
CID 156666470
(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
(19Z,22Z)-9-[4-(dimethylamino)butanoyloxy]octacosa-19,22-dienoic acid
CID 118061575
3-(dimethylamino)propyl [(21Z,24Z)-triaconta-21,24-dien-13-yl] carbonate;methane
CID 159010618
4-(dimethylamino)butyl [(19Z,22Z)-octacosa-19,22-dien-11-yl] carbonate
CID 90466297
ethyl 8-[4-(dimethylamino)butanoyloxy]heptacosa-18,21-dienoate
CID 123151918
1-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 7-O-heptadecan-9-yl heptanedioate
CID 175901869

Frequently Asked Questions

What is the IUPAC name of [(2Z,5Z,24Z,27Z)-tritriaconta-2,5,24,27-tetraen-14-yl] N-[2-(dimethylamino)ethyl]-N-ethylcarbamate?
The IUPAC name of [(2Z,5Z,24Z,27Z)-tritriaconta-2,5,24,27-tetraen-14-yl] N-[2-(dimethylamino)ethyl]-N-ethylcarbamate (CID 88891080) is [(2Z,5Z,24Z,27Z)-tritriaconta-2,5,24,27-tetraen-14-yl] N-[2-(dimethylamino)ethyl]-N-ethylcarbamate.
What is the SMILES notation for [(2Z,5Z,24Z,27Z)-tritriaconta-2,5,24,27-tetraen-14-yl] N-[2-(dimethylamino)ethyl]-N-ethylcarbamate?
The canonical SMILES for [(2Z,5Z,24Z,27Z)-tritriaconta-2,5,24,27-tetraen-14-yl] N-[2-(dimethylamino)ethyl]-N-ethylcarbamate is C/C=C\C/C=C\CCCCCCCC(CCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)N(CC)CCN(C)C.
What is the InChIKey of [(2Z,5Z,24Z,27Z)-tritriaconta-2,5,24,27-tetraen-14-yl] N-[2-(dimethylamino)ethyl]-N-ethylcarbamate?
The InChIKey is BKUXARXTKZKNGM-COZWFQAFSA-N. The full InChI is InChI=1S/C40H74N2O2/c1-6-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-39(44-40(43)42(8-3)38-37-41(4)5)35-33-31-29-27-25-18-16-14-12-10-7-2/h7,10,14-17,20-21,39H,6,8-9,11-13,18-19,22-38H2,1-5H3/b10-7-,16-14-,17-15-,21-20-.
What are the key properties of [(2Z,5Z,24Z,27Z)-tritriaconta-2,5,24,27-tetraen-14-yl] N-[2-(dimethylamino)ethyl]-N-ethylcarbamate?
[(2Z,5Z,24Z,27Z)-tritriaconta-2,5,24,27-tetraen-14-yl] N-[2-(dimethylamino)ethyl]-N-ethylcarbamate has a molecular weight of 615.04 g/mol, XLogP of 12.22, 31 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,5Z,24Z,27Z)-tritriaconta-2,5,24,27-tetraen-14-yl] N-[2-(dimethylamino)ethyl]-N-ethylcarbamate is sourced from PubChem (CID 88891080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).