2,3-bis[[(Z)-octadec-9-enyl]disulfanyl]propyl 4-(dimethylamino)butanoate

C45H87NO2S4 — CID 170389974

IUPAC2,3-bis[[(Z)-octadec-9-enyl]disulfanyl]propyl 4-(dimethylamino)butanoate
SMILESCCCCCCCC/C=C\CCCCCCCCSSCC(COC(=O)CCCN(C)C)SSCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C45H87NO2S4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-49-51-43-44(42-48-45(47)38-37-39-46(3)4)52-50-41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,44H,5-18,23-43H2,1-4H3/b21-19-,22-20-
InChIKeyZIQRNGJBPOXCOJ-WRBBJXAJSA-N
MW802.46 g/mol
LogP16.08
Rot. Bonds43

About 2,3-bis[[(Z)-octadec-9-enyl]disulfanyl]propyl 4-(dimethylamino)butanoate

2,3-bis[[(Z)-octadec-9-enyl]disulfanyl]propyl 4-(dimethylamino)butanoate (PubChem CID 170389974) has the molecular formula C45H87NO2S4 and a molecular weight of 802.46 g/mol. Its IUPAC name is 2,3-bis[[(Z)-octadec-9-enyl]disulfanyl]propyl 4-(dimethylamino)butanoate.

Molecular Properties

Compound Name2,3-bis[[(Z)-octadec-9-enyl]disulfanyl]propyl 4-(dimethylamino)butanoate
PubChem CID170389974
Molecular FormulaC45H87NO2S4
Molecular Weight802.46 g/mol
Exact Mass801.56
IUPAC Name2,3-bis[[(Z)-octadec-9-enyl]disulfanyl]propyl 4-(dimethylamino)butanoate
SMILESCCCCCCCC/C=C\CCCCCCCCSSCC(COC(=O)CCCN(C)C)SSCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C45H87NO2S4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-49-51-43-44(42-48-45(47)38-37-39-46(3)4)52-50-41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,44H,5-18,23-43H2,1-4H3/b21-19-,22-20-
InChIKeyZIQRNGJBPOXCOJ-WRBBJXAJSA-N
XLogP16.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds43
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.46
LogP ≤ 516.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,3-bis(hexadecyldisulfanyl)propyl 4-(dimethylamino)butanoate
CID 170390411
2,3-bis(hexadecyldisulfanyl)propyl 3-(dimethylamino)propanoate
CID 170389978
[5-(dimethylamino)-2-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate
CID 122429890
[5-(dimethylamino)-2-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate;methane
CID 157466500
1-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 7-O-heptadecan-9-yl heptanedioate
CID 175901869
[(2R)-3-[4-(dimethylamino)butanoyloxy]-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate
CID 164815641
[2-[[[(Z)-dec-4-enoyl]-[3-(dimethylamino)propyl]amino]methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 171658640
bis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate
CID 58069916
[(Z)-non-2-enyl] 10-[4-(dimethylamino)butanoyloxy]nonadecanoate
CID 71815262
[2,3-bis[4-(dimethylamino)butylcarbamoyloxy]-4-[(Z)-hexadec-9-enoyl]oxybutyl] (Z)-hexadec-9-enoate
CID 176951923
[3-(dimethylamino)-2-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-hexadec-9-enoate
CID 86685006
[3-(dimethylamino)-2-hexadec-9-enoyloxypropyl] hexadec-9-enoate
CID 123439877

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[(Z)-octadec-9-enyl]disulfanyl]propyl 4-(dimethylamino)butanoate?
The IUPAC name of 2,3-bis[[(Z)-octadec-9-enyl]disulfanyl]propyl 4-(dimethylamino)butanoate (CID 170389974) is 2,3-bis[[(Z)-octadec-9-enyl]disulfanyl]propyl 4-(dimethylamino)butanoate.
What is the SMILES notation for 2,3-bis[[(Z)-octadec-9-enyl]disulfanyl]propyl 4-(dimethylamino)butanoate?
The canonical SMILES for 2,3-bis[[(Z)-octadec-9-enyl]disulfanyl]propyl 4-(dimethylamino)butanoate is CCCCCCCC/C=C\CCCCCCCCSSCC(COC(=O)CCCN(C)C)SSCCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of 2,3-bis[[(Z)-octadec-9-enyl]disulfanyl]propyl 4-(dimethylamino)butanoate?
The InChIKey is ZIQRNGJBPOXCOJ-WRBBJXAJSA-N. The full InChI is InChI=1S/C45H87NO2S4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-49-51-43-44(42-48-45(47)38-37-39-46(3)4)52-50-41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,44H,5-18,23-43H2,1-4H3/b21-19-,22-20-.
What are the key properties of 2,3-bis[[(Z)-octadec-9-enyl]disulfanyl]propyl 4-(dimethylamino)butanoate?
2,3-bis[[(Z)-octadec-9-enyl]disulfanyl]propyl 4-(dimethylamino)butanoate has a molecular weight of 802.46 g/mol, XLogP of 16.08, 43 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[(Z)-octadec-9-enyl]disulfanyl]propyl 4-(dimethylamino)butanoate is sourced from PubChem (CID 170389974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).