methyl 9-[8-[4-(dimethylamino)butyl-[8-(9-methoxy-9-oxononyl)sulfanyloctyl]phosphanyl]octylsulfanyl]nonanoate

C42H84NO4PS2 — CID 123424776

IUPACmethyl 9-[8-[4-(dimethylamino)butyl-[8-(9-methoxy-9-oxononyl)sulfanyloctyl]phosphanyl]octylsulfanyl]nonanoate
SMILESCOC(=O)CCCCCCCCSCCCCCCCCP(CCCCCCCCSCCCCCCCCC(=O)OC)CCCCN(C)C
InChIInChI=1S/C42H84NO4PS2/c1-43(2)33-23-26-36-48(34-24-15-7-11-19-29-39-49-37-27-17-9-5-13-21-31-41(44)46-3)35-25-16-8-12-20-30-40-50-38-28-18-10-6-14-22-32-42(45)47-4/h5-40H2,1-4H3
InChIKeyAIDBETHMJATFNB-UHFFFAOYSA-N
MW762.24 g/mol
LogP12.77
Rot. Bonds41

About methyl 9-[8-[4-(dimethylamino)butyl-[8-(9-methoxy-9-oxononyl)sulfanyloctyl]phosphanyl]octylsulfanyl]nonanoate

methyl 9-[8-[4-(dimethylamino)butyl-[8-(9-methoxy-9-oxononyl)sulfanyloctyl]phosphanyl]octylsulfanyl]nonanoate (PubChem CID 123424776) has the molecular formula C42H84NO4PS2 and a molecular weight of 762.24 g/mol. Its IUPAC name is methyl 9-[8-[4-(dimethylamino)butyl-[8-(9-methoxy-9-oxononyl)sulfanyloctyl]phosphanyl]octylsulfanyl]nonanoate.

Molecular Properties

Compound Namemethyl 9-[8-[4-(dimethylamino)butyl-[8-(9-methoxy-9-oxononyl)sulfanyloctyl]phosphanyl]octylsulfanyl]nonanoate
PubChem CID123424776
Molecular FormulaC42H84NO4PS2
Molecular Weight762.24 g/mol
Exact Mass761.56
IUPAC Namemethyl 9-[8-[4-(dimethylamino)butyl-[8-(9-methoxy-9-oxononyl)sulfanyloctyl]phosphanyl]octylsulfanyl]nonanoate
SMILESCOC(=O)CCCCCCCCSCCCCCCCCP(CCCCCCCCSCCCCCCCCC(=O)OC)CCCCN(C)C
InChIInChI=1S/C42H84NO4PS2/c1-43(2)33-23-26-36-48(34-24-15-7-11-19-29-39-49-37-27-17-9-5-13-21-31-41(44)46-3)35-25-16-8-12-20-30-40-50-38-28-18-10-6-14-22-32-42(45)47-4/h5-40H2,1-4H3
InChIKeyAIDBETHMJATFNB-UHFFFAOYSA-N
XLogP12.77
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds41
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.24
LogP ≤ 512.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 9-[8-[4-(dimethylamino)butyl-[8-(9-methoxy-9-oxononyl)sulfanyloctyl]phosphanyl]octylsulfanyl]nonanoate with MolForge

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Related Compounds

methyl 13-butylsulfanyltridecanoate
CID 91736181
methyl 6-butylsulfanylhexanoate
CID 158863946
methyl 11-(2-aminoethylsulfanyl)undecanoate
CID 102429675
methyl 6-[(6-methoxy-6-oxohexyl)-methylamino]hexanoate
CID 157418406
methyl 4-(3-methoxy-3-oxopropyl)sulfanylbutanoate
CID 43617617
methyl (Z)-16-[3-(dimethylamino)propylsulfanylcarbonyl-[(Z)-16-methoxy-16-oxohexadec-9-enyl]amino]hexadec-7-enoate
CID 118084745
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
methyl 9-(nonylsulfanylmethylsulfanyl)nonanoate
CID 170331817
6-[2-(dimethylamino)ethylsulfanyl]hexanoic acid
CID 57323768
methyl 3-octadecylsulfanylpropanoate
CID 13036424

Frequently Asked Questions

What is the IUPAC name of methyl 9-[8-[4-(dimethylamino)butyl-[8-(9-methoxy-9-oxononyl)sulfanyloctyl]phosphanyl]octylsulfanyl]nonanoate?
The IUPAC name of methyl 9-[8-[4-(dimethylamino)butyl-[8-(9-methoxy-9-oxononyl)sulfanyloctyl]phosphanyl]octylsulfanyl]nonanoate (CID 123424776) is methyl 9-[8-[4-(dimethylamino)butyl-[8-(9-methoxy-9-oxononyl)sulfanyloctyl]phosphanyl]octylsulfanyl]nonanoate.
What is the SMILES notation for methyl 9-[8-[4-(dimethylamino)butyl-[8-(9-methoxy-9-oxononyl)sulfanyloctyl]phosphanyl]octylsulfanyl]nonanoate?
The canonical SMILES for methyl 9-[8-[4-(dimethylamino)butyl-[8-(9-methoxy-9-oxononyl)sulfanyloctyl]phosphanyl]octylsulfanyl]nonanoate is COC(=O)CCCCCCCCSCCCCCCCCP(CCCCCCCCSCCCCCCCCC(=O)OC)CCCCN(C)C.
What is the InChIKey of methyl 9-[8-[4-(dimethylamino)butyl-[8-(9-methoxy-9-oxononyl)sulfanyloctyl]phosphanyl]octylsulfanyl]nonanoate?
The InChIKey is AIDBETHMJATFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H84NO4PS2/c1-43(2)33-23-26-36-48(34-24-15-7-11-19-29-39-49-37-27-17-9-5-13-21-31-41(44)46-3)35-25-16-8-12-20-30-40-50-38-28-18-10-6-14-22-32-42(45)47-4/h5-40H2,1-4H3.
What are the key properties of methyl 9-[8-[4-(dimethylamino)butyl-[8-(9-methoxy-9-oxononyl)sulfanyloctyl]phosphanyl]octylsulfanyl]nonanoate?
methyl 9-[8-[4-(dimethylamino)butyl-[8-(9-methoxy-9-oxononyl)sulfanyloctyl]phosphanyl]octylsulfanyl]nonanoate has a molecular weight of 762.24 g/mol, XLogP of 12.77, 41 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[8-[4-(dimethylamino)butyl-[8-(9-methoxy-9-oxononyl)sulfanyloctyl]phosphanyl]octylsulfanyl]nonanoate is sourced from PubChem (CID 123424776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).