2-hydroxyethyl-[(Z)-2-[(Z)-octadec-9-enoyl]-3-oxoicos-11-enyl]azanium chloride

C40H76ClNO3 — CID 141296972

IUPAC2-hydroxyethyl-[(Z)-2-[(Z)-octadec-9-enoyl]-3-oxoicos-11-enyl]azanium chloride
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(C[NH2+]CCO)C(=O)CCCCCCC/C=C\CCCCCCCC.[Cl-]
InChIInChI=1S/C40H75NO3.ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(43)38(37-41-35-36-42)40(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h17-20,38,41-42H,3-16,21-37H2,1-2H3;1H/b19-17-,20-18-;
InChIKeyBEOVMWONLLVJQN-AWLASTDMSA-N
MW654.51 g/mol
LogP7.38
Rot. Bonds36

About 2-hydroxyethyl-[(Z)-2-[(Z)-octadec-9-enoyl]-3-oxoicos-11-enyl]azanium chloride

2-hydroxyethyl-[(Z)-2-[(Z)-octadec-9-enoyl]-3-oxoicos-11-enyl]azanium chloride (PubChem CID 141296972) has the molecular formula C40H76ClNO3 and a molecular weight of 654.51 g/mol. Its IUPAC name is 2-hydroxyethyl-[(Z)-2-[(Z)-octadec-9-enoyl]-3-oxoicos-11-enyl]azanium chloride.

Molecular Properties

Compound Name2-hydroxyethyl-[(Z)-2-[(Z)-octadec-9-enoyl]-3-oxoicos-11-enyl]azanium chloride
PubChem CID141296972
Molecular FormulaC40H76ClNO3
Molecular Weight654.51 g/mol
Exact Mass653.55
IUPAC Name2-hydroxyethyl-[(Z)-2-[(Z)-octadec-9-enoyl]-3-oxoicos-11-enyl]azanium chloride
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(C[NH2+]CCO)C(=O)CCCCCCC/C=C\CCCCCCCC.[Cl-]
InChIInChI=1S/C40H75NO3.ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(43)38(37-41-35-36-42)40(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h17-20,38,41-42H,3-16,21-37H2,1-2H3;1H/b19-17-,20-18-;
InChIKeyBEOVMWONLLVJQN-AWLASTDMSA-N
XLogP7.38
TPSA70.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.51
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

bis((2-hexadecanoyl-3-oxooctadecyl)-(2-hydroxyethyl)azanium);sulfate
CID 153323565
(Z)-2-hexadecyl-3-oxoicos-11-enoic acid
CID 141153768
2-dodecyl-3-oxotetracos-15-enoic acid
CID 173128704
trimethyl-[(Z)-3-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enyl]azanium chloride
CID 141252038
1,2-dihydroxytetracos-12-en-3-one
CID 172996301
(9Z,28Z)-19-(ethylaminomethyl)heptatriaconta-9,28-diene-18,20-dione
CID 175606175
(Z)-2-hexadecyl-3-oxoicos-11-enoic acid;octadecanoic acid
CID 174849935
(9Z,28Z)-19-[[amino(hydroxy)amino]methyl]heptatriaconta-9,28-diene-18,20-dione
CID 161286409
2-[(Z)-octadec-9-enoyl]decanedioic acid
CID 174792451
(9Z,30Z)-19-tridecylnonatriaconta-9,30-diene-18,20,22-trione
CID 170167805
(9Z,28Z)-19-acetylheptatriaconta-9,28-diene-18,20-dione
CID 87720079
bis(ethane-1,2-diol);(Z)-octadec-9-enoic acid
CID 87653500

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-[(Z)-2-[(Z)-octadec-9-enoyl]-3-oxoicos-11-enyl]azanium chloride?
The IUPAC name of 2-hydroxyethyl-[(Z)-2-[(Z)-octadec-9-enoyl]-3-oxoicos-11-enyl]azanium chloride (CID 141296972) is 2-hydroxyethyl-[(Z)-2-[(Z)-octadec-9-enoyl]-3-oxoicos-11-enyl]azanium chloride.
What is the SMILES notation for 2-hydroxyethyl-[(Z)-2-[(Z)-octadec-9-enoyl]-3-oxoicos-11-enyl]azanium chloride?
The canonical SMILES for 2-hydroxyethyl-[(Z)-2-[(Z)-octadec-9-enoyl]-3-oxoicos-11-enyl]azanium chloride is CCCCCCCC/C=C\CCCCCCCC(=O)C(C[NH2+]CCO)C(=O)CCCCCCC/C=C\CCCCCCCC.[Cl-].
What is the InChIKey of 2-hydroxyethyl-[(Z)-2-[(Z)-octadec-9-enoyl]-3-oxoicos-11-enyl]azanium chloride?
The InChIKey is BEOVMWONLLVJQN-AWLASTDMSA-N. The full InChI is InChI=1S/C40H75NO3.ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(43)38(37-41-35-36-42)40(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h17-20,38,41-42H,3-16,21-37H2,1-2H3;1H/b19-17-,20-18-;.
What are the key properties of 2-hydroxyethyl-[(Z)-2-[(Z)-octadec-9-enoyl]-3-oxoicos-11-enyl]azanium chloride?
2-hydroxyethyl-[(Z)-2-[(Z)-octadec-9-enoyl]-3-oxoicos-11-enyl]azanium chloride has a molecular weight of 654.51 g/mol, XLogP of 7.38, 36 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-[(Z)-2-[(Z)-octadec-9-enoyl]-3-oxoicos-11-enyl]azanium chloride is sourced from PubChem (CID 141296972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).