2-[6-aminohexanoyl-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate

C46H82N2O5 — CID 88888759

IUPAC2-[6-aminohexanoyl-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)C(=O)CCCCCN
InChIInChI=1S/C46H82N2O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-37-45(50)52-42-40-48(44(49)36-32-31-35-39-47)41-43-53-46(51)38-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20H,3-10,15-16,21-43,47H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
InChIKeyRICMBAKPXKUNSB-MAZCIEHSSA-N
MW743.17 g/mol
LogP12.05
Rot. Bonds39

About 2-[6-aminohexanoyl-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate

2-[6-aminohexanoyl-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 88888759) has the molecular formula C46H82N2O5 and a molecular weight of 743.17 g/mol. Its IUPAC name is 2-[6-aminohexanoyl-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name2-[6-aminohexanoyl-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID88888759
Molecular FormulaC46H82N2O5
Molecular Weight743.17 g/mol
Exact Mass742.62
IUPAC Name2-[6-aminohexanoyl-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)C(=O)CCCCCN
InChIInChI=1S/C46H82N2O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-37-45(50)52-42-40-48(44(49)36-32-31-35-39-47)41-43-53-46(51)38-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20H,3-10,15-16,21-43,47H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
InChIKeyRICMBAKPXKUNSB-MAZCIEHSSA-N
XLogP12.05
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.17
LogP ≤ 512.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[6-aminohexanoyl-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate with MolForge

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Related Compounds

[3-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]-3-oxopropyl] 5-aminopentanoate
CID 139565762
2-[4-(dimethylamino)butanoyl-[2-[(8E,10E)-hexadeca-8,10-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 155015588
2-[bis[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 14390041
2-[methyl(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate
CID 123369708
2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate
CID 123418607
2-(didodecylamino)ethyl 10-[2-aminoethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate
CID 171586175
2-[docosanoyl-(2-hydroxy-3-octadecoxypropyl)amino]ethyl (9E,12E)-octadeca-9,12-dienoate
CID 10197443
[2-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]-2-oxoethyl]-dimethylazanium
CID 123179488
tetradecyl octadeca-9,12-dienoate
CID 54019508
hexadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 6436521
tricosyl octadeca-9,12-dienoate
CID 162927514
propyl icosa-8,11,14-trienoate
CID 54202296

Frequently Asked Questions

What is the IUPAC name of 2-[6-aminohexanoyl-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of 2-[6-aminohexanoyl-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate (CID 88888759) is 2-[6-aminohexanoyl-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for 2-[6-aminohexanoyl-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for 2-[6-aminohexanoyl-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)C(=O)CCCCCN.
What is the InChIKey of 2-[6-aminohexanoyl-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is RICMBAKPXKUNSB-MAZCIEHSSA-N. The full InChI is InChI=1S/C46H82N2O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-37-45(50)52-42-40-48(44(49)36-32-31-35-39-47)41-43-53-46(51)38-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20H,3-10,15-16,21-43,47H2,1-2H3/b13-11-,14-12-,19-17-,20-18-.
What are the key properties of 2-[6-aminohexanoyl-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate?
2-[6-aminohexanoyl-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 743.17 g/mol, XLogP of 12.05, 39 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-aminohexanoyl-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 88888759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).