2-[methyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate;hydrochloride

C41H78ClNO4 — CID 173188772

IUPAC2-[methyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate;hydrochloride
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCN(C)CCOC(=O)CCCCCCC/C=C\CCCCCCCC.Cl
InChIInChI=1S/C41H77NO4.ClH/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(43)45-38-36-42(3)37-39-46-41(44)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h18-21H,4-17,22-39H2,1-3H3;1H/b20-18-,21-19-;
InChIKeyYNBOKVUDNBCYLV-YIQDKWKASA-N
MW684.53 g/mol
LogP12.50
Rot. Bonds36

About 2-[methyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate;hydrochloride

2-[methyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate;hydrochloride (PubChem CID 173188772) has the molecular formula C41H78ClNO4 and a molecular weight of 684.53 g/mol. Its IUPAC name is 2-[methyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate;hydrochloride.

Molecular Properties

Compound Name2-[methyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate;hydrochloride
PubChem CID173188772
Molecular FormulaC41H78ClNO4
Molecular Weight684.53 g/mol
Exact Mass683.56
IUPAC Name2-[methyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate;hydrochloride
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCN(C)CCOC(=O)CCCCCCC/C=C\CCCCCCCC.Cl
InChIInChI=1S/C41H77NO4.ClH/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(43)45-38-36-42(3)37-39-46-41(44)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h18-21H,4-17,22-39H2,1-3H3;1H/b20-18-,21-19-;
InChIKeyYNBOKVUDNBCYLV-YIQDKWKASA-N
XLogP12.50
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.53
LogP ≤ 512.50
H-Bond Donors ≤ 50
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-[methyl(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate
CID 123369708
2-[2-(dimethylamino)ethyl-methylamino]ethyl (Z)-octadec-9-enoate
CID 118631049
2-[methyl-[(Z)-octadec-9-enoyl]amino]ethyl (Z)-octadec-9-enoate
CID 54611864
bis[2-[2-hydroxyethyl(methyl)amino]ethyl] (E)-octadec-9-enedioate
CID 87663821
2-[2-hydroxyethyl(2-octadec-9-enoyloxyethyl)amino]ethyl octadec-9-enoate;hydrochloride
CID 173188784
[(E)-hexadec-9-enyl] (E)-hexadec-9-enoate
CID 5364639
propyl (Z)-octadec-9-enoate
CID 5356106
tetracosyl (Z)-icos-11-enoate
CID 72710761
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377
hexadec-7-enyl tetracosanoate
CID 170849358
tetradecyl hexadec-9-enoate
CID 537017
butyl tetradec-6-enoate
CID 123290881

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate;hydrochloride?
The IUPAC name of 2-[methyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate;hydrochloride (CID 173188772) is 2-[methyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate;hydrochloride.
What is the SMILES notation for 2-[methyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate;hydrochloride?
The canonical SMILES for 2-[methyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate;hydrochloride is CCCCCCCC/C=C\CCCCCCCC(=O)OCCN(C)CCOC(=O)CCCCCCC/C=C\CCCCCCCC.Cl.
What is the InChIKey of 2-[methyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate;hydrochloride?
The InChIKey is YNBOKVUDNBCYLV-YIQDKWKASA-N. The full InChI is InChI=1S/C41H77NO4.ClH/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(43)45-38-36-42(3)37-39-46-41(44)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h18-21H,4-17,22-39H2,1-3H3;1H/b20-18-,21-19-;.
What are the key properties of 2-[methyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate;hydrochloride?
2-[methyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate;hydrochloride has a molecular weight of 684.53 g/mol, XLogP of 12.50, 36 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate;hydrochloride is sourced from PubChem (CID 173188772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).