[2-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]-2-oxoethyl]-dimethylazanium

C44H83N2O5+ — CID 123179488

IUPAC[2-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]-2-oxoethyl]-dimethylazanium
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCC/C=C\CCCCCCCC)C(=O)C[NH+](C)C
InChIInChI=1S/C44H82N2O5/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43(48)50-39-37-46(42(47)41-45(3)4)38-40-51-44(49)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22H,5-18,23-41H2,1-4H3/p+1/b21-19-,22-20-
InChIKeyXTOXGMHQNFKTAF-WRBBJXAJSA-O
MW720.16 g/mol
LogP10.12
Rot. Bonds38

About [2-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]-2-oxoethyl]-dimethylazanium

[2-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]-2-oxoethyl]-dimethylazanium (PubChem CID 123179488) has the molecular formula C44H83N2O5+ and a molecular weight of 720.16 g/mol. Its IUPAC name is [2-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]-2-oxoethyl]-dimethylazanium.

Molecular Properties

Compound Name[2-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]-2-oxoethyl]-dimethylazanium
PubChem CID123179488
Molecular FormulaC44H83N2O5+
Molecular Weight720.16 g/mol
Exact Mass719.63
IUPAC Name[2-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]-2-oxoethyl]-dimethylazanium
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCC/C=C\CCCCCCCC)C(=O)C[NH+](C)C
InChIInChI=1S/C44H82N2O5/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43(48)50-39-37-46(42(47)41-45(3)4)38-40-51-44(49)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22H,5-18,23-41H2,1-4H3/p+1/b21-19-,22-20-
InChIKeyXTOXGMHQNFKTAF-WRBBJXAJSA-O
XLogP10.12
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.16
LogP ≤ 510.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[2-[bis(2-tetradecanoyloxyethyl)amino]-2-oxoethyl]-dimethylazanium chloride
CID 162137996
2-[6-aminohexanoyl-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 88888759
2-[methyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate;hydrochloride
CID 173188772
6-O-[(E)-dec-4-enyl] 1-O-dodecyl hexanedioate
CID 91715844
2-[methyl-[(Z)-octadec-9-enoyl]amino]ethyl (Z)-octadec-9-enoate
CID 54611864
3-[[2-(dimethylamino)acetyl]-(3-octadec-9-enoyloxypropyl)amino]propyl octadec-9-enoate
CID 123189655
hexadec-7-enyl tetracosanoate
CID 170849358
tetradecyl hexadec-9-enoate
CID 537017
butyl tetradec-6-enoate
CID 123290881
tetracosyl (Z)-icos-11-enoate
CID 72710761
dodecyl (Z)-triacont-12-enoate
CID 170849367
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377

Frequently Asked Questions

What is the IUPAC name of [2-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]-2-oxoethyl]-dimethylazanium?
The IUPAC name of [2-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]-2-oxoethyl]-dimethylazanium (CID 123179488) is [2-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]-2-oxoethyl]-dimethylazanium.
What is the SMILES notation for [2-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]-2-oxoethyl]-dimethylazanium?
The canonical SMILES for [2-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]-2-oxoethyl]-dimethylazanium is CCCCCCCC/C=C\CCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCC/C=C\CCCCCCCC)C(=O)C[NH+](C)C.
What is the InChIKey of [2-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]-2-oxoethyl]-dimethylazanium?
The InChIKey is XTOXGMHQNFKTAF-WRBBJXAJSA-O. The full InChI is InChI=1S/C44H82N2O5/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43(48)50-39-37-46(42(47)41-45(3)4)38-40-51-44(49)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22H,5-18,23-41H2,1-4H3/p+1/b21-19-,22-20-.
What are the key properties of [2-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]-2-oxoethyl]-dimethylazanium?
[2-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]-2-oxoethyl]-dimethylazanium has a molecular weight of 720.16 g/mol, XLogP of 10.12, 38 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]-2-oxoethyl]-dimethylazanium is sourced from PubChem (CID 123179488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).