[4-[2-(benzenecarbonothioylsulfanyl)propanoyloxymethyl]phenyl]methyl-dimethyl-nonan-2-ylphosphanium

C29H42O2PS2+ — CID 155415875

IUPAC[4-[2-(benzenecarbonothioylsulfanyl)propanoyloxymethyl]phenyl]methyl-dimethyl-nonan-2-ylphosphanium
SMILESCCCCCCCC(C)[P+](C)(C)Cc1ccc(COC(=O)C(C)SC(=S)c2ccccc2)cc1
InChIInChI=1S/C29H42O2PS2/c1-6-7-8-9-11-14-23(2)32(4,5)22-26-19-17-25(18-20-26)21-31-28(30)24(3)34-29(33)27-15-12-10-13-16-27/h10,12-13,15-20,23-24H,6-9,11,14,21-22H2,1-5H3/q+1
InChIKeyMWGMQRVOCBDNJT-UHFFFAOYSA-N
MW517.76 g/mol
LogP8.75
Rot. Bonds14

About [4-[2-(benzenecarbonothioylsulfanyl)propanoyloxymethyl]phenyl]methyl-dimethyl-nonan-2-ylphosphanium

[4-[2-(benzenecarbonothioylsulfanyl)propanoyloxymethyl]phenyl]methyl-dimethyl-nonan-2-ylphosphanium (PubChem CID 155415875) has the molecular formula C29H42O2PS2+ and a molecular weight of 517.76 g/mol. Its IUPAC name is [4-[2-(benzenecarbonothioylsulfanyl)propanoyloxymethyl]phenyl]methyl-dimethyl-nonan-2-ylphosphanium.

Molecular Properties

Compound Name[4-[2-(benzenecarbonothioylsulfanyl)propanoyloxymethyl]phenyl]methyl-dimethyl-nonan-2-ylphosphanium
PubChem CID155415875
Molecular FormulaC29H42O2PS2+
Molecular Weight517.76 g/mol
Exact Mass517.24
IUPAC Name[4-[2-(benzenecarbonothioylsulfanyl)propanoyloxymethyl]phenyl]methyl-dimethyl-nonan-2-ylphosphanium
SMILESCCCCCCCC(C)[P+](C)(C)Cc1ccc(COC(=O)C(C)SC(=S)c2ccccc2)cc1
InChIInChI=1S/C29H42O2PS2/c1-6-7-8-9-11-14-23(2)32(4,5)22-26-19-17-25(18-20-26)21-31-28(30)24(3)34-29(33)27-15-12-10-13-16-27/h10,12-13,15-20,23-24H,6-9,11,14,21-22H2,1-5H3/q+1
InChIKeyMWGMQRVOCBDNJT-UHFFFAOYSA-N
XLogP8.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.76
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ester_B(4)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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CID 129279401
benzyl (2R,3S)-3-hydroxy-2-methylundecanoate
CID 101265644
benzyl 2-hydroxydecanoate
CID 139390218
benzyl 2-propyldecanoate
CID 175305414
benzyl 2,5-dimethyltetradecanoate
CID 177381525
(2S)-2-[[(2S)-1-oxo-1-phenylmethoxydecan-2-yl]amino]propanoic acid
CID 56615975
ethyl 2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]octanoate
CID 14514518
benzyl 2-phenylheptanoate
CID 175026183
benzyl 2-butylhexanoate
CID 175287311
benzyl acetate;dodecane
CID 138609592
2-(phenylmethoxycarbamoyl)heptanoic acid
CID 87592184
benzyl 4-propan-2-yloctadecanoate
CID 174779566

Frequently Asked Questions

What is the IUPAC name of [4-[2-(benzenecarbonothioylsulfanyl)propanoyloxymethyl]phenyl]methyl-dimethyl-nonan-2-ylphosphanium?
The IUPAC name of [4-[2-(benzenecarbonothioylsulfanyl)propanoyloxymethyl]phenyl]methyl-dimethyl-nonan-2-ylphosphanium (CID 155415875) is [4-[2-(benzenecarbonothioylsulfanyl)propanoyloxymethyl]phenyl]methyl-dimethyl-nonan-2-ylphosphanium.
What is the SMILES notation for [4-[2-(benzenecarbonothioylsulfanyl)propanoyloxymethyl]phenyl]methyl-dimethyl-nonan-2-ylphosphanium?
The canonical SMILES for [4-[2-(benzenecarbonothioylsulfanyl)propanoyloxymethyl]phenyl]methyl-dimethyl-nonan-2-ylphosphanium is CCCCCCCC(C)[P+](C)(C)Cc1ccc(COC(=O)C(C)SC(=S)c2ccccc2)cc1.
What is the InChIKey of [4-[2-(benzenecarbonothioylsulfanyl)propanoyloxymethyl]phenyl]methyl-dimethyl-nonan-2-ylphosphanium?
The InChIKey is MWGMQRVOCBDNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O2PS2/c1-6-7-8-9-11-14-23(2)32(4,5)22-26-19-17-25(18-20-26)21-31-28(30)24(3)34-29(33)27-15-12-10-13-16-27/h10,12-13,15-20,23-24H,6-9,11,14,21-22H2,1-5H3/q+1.
What are the key properties of [4-[2-(benzenecarbonothioylsulfanyl)propanoyloxymethyl]phenyl]methyl-dimethyl-nonan-2-ylphosphanium?
[4-[2-(benzenecarbonothioylsulfanyl)propanoyloxymethyl]phenyl]methyl-dimethyl-nonan-2-ylphosphanium has a molecular weight of 517.76 g/mol, XLogP of 8.75, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(benzenecarbonothioylsulfanyl)propanoyloxymethyl]phenyl]methyl-dimethyl-nonan-2-ylphosphanium is sourced from PubChem (CID 155415875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).