azanium 2-methylsulfanyl-3,4,5-trioctylbenzoate

C32H59NO2S — CID 141453180

IUPACazanium 2-methylsulfanyl-3,4,5-trioctylbenzoate
SMILESCCCCCCCCc1cc(C(=O)[O-])c(SC)c(CCCCCCCC)c1CCCCCCCC.[NH4+]
InChIInChI=1S/C32H56O2S.H3N/c1-5-8-11-14-17-20-23-27-26-30(32(33)34)31(35-4)29(25-22-19-16-13-10-7-3)28(27)24-21-18-15-12-9-6-2;/h26H,5-25H2,1-4H3,(H,33,34);1H3
InChIKeyJPTDSLFMMTXXEK-UHFFFAOYSA-N
MW521.90 g/mol
LogP9.86
Rot. Bonds23

About azanium 2-methylsulfanyl-3,4,5-trioctylbenzoate

azanium 2-methylsulfanyl-3,4,5-trioctylbenzoate (PubChem CID 141453180) has the molecular formula C32H59NO2S and a molecular weight of 521.90 g/mol. Its IUPAC name is azanium 2-methylsulfanyl-3,4,5-trioctylbenzoate.

Molecular Properties

Compound Nameazanium 2-methylsulfanyl-3,4,5-trioctylbenzoate
PubChem CID141453180
Molecular FormulaC32H59NO2S
Molecular Weight521.90 g/mol
Exact Mass521.43
IUPAC Nameazanium 2-methylsulfanyl-3,4,5-trioctylbenzoate
SMILESCCCCCCCCc1cc(C(=O)[O-])c(SC)c(CCCCCCCC)c1CCCCCCCC.[NH4+]
InChIInChI=1S/C32H56O2S.H3N/c1-5-8-11-14-17-20-23-27-26-30(32(33)34)31(35-4)29(25-22-19-16-13-10-7-3)28(27)24-21-18-15-12-9-6-2;/h26H,5-25H2,1-4H3,(H,33,34);1H3
InChIKeyJPTDSLFMMTXXEK-UHFFFAOYSA-N
XLogP9.86
TPSA76.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.90
LogP ≤ 59.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azanium 5-hexadecyl-3,4-bis(2-hydroxyethyl)-2-methoxybenzoate
CID 141122651
magnesium bis(2-hexylbenzoate)
CID 70520345
zinc bis(2-heptylbenzoate)
CID 101299904
disodium;2-hexadecylterephthalate
CID 101326237
2,3-dihydroxy-5,6-dioctylbenzoic acid
CID 87859104
2,3,4,5-tetradodecylphenol
CID 21465809
potassium 2-pentylbenzoate
CID 175429572
sodium 2-pentylbenzoate
CID 23698943
methanol;3,4,5-trihexylbenzoic acid
CID 18509998
4-butyl-3,5-dipentylbenzene-1,2-diol
CID 87876480
2-(diethylazaniumyl)-3-hexadecylbenzoate
CID 139977319
dimethyl 5-octyl-3,4-dipropylbenzene-1,2-dicarboxylate
CID 86229281

Frequently Asked Questions

What is the IUPAC name of azanium 2-methylsulfanyl-3,4,5-trioctylbenzoate?
The IUPAC name of azanium 2-methylsulfanyl-3,4,5-trioctylbenzoate (CID 141453180) is azanium 2-methylsulfanyl-3,4,5-trioctylbenzoate.
What is the SMILES notation for azanium 2-methylsulfanyl-3,4,5-trioctylbenzoate?
The canonical SMILES for azanium 2-methylsulfanyl-3,4,5-trioctylbenzoate is CCCCCCCCc1cc(C(=O)[O-])c(SC)c(CCCCCCCC)c1CCCCCCCC.[NH4+].
What is the InChIKey of azanium 2-methylsulfanyl-3,4,5-trioctylbenzoate?
The InChIKey is JPTDSLFMMTXXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56O2S.H3N/c1-5-8-11-14-17-20-23-27-26-30(32(33)34)31(35-4)29(25-22-19-16-13-10-7-3)28(27)24-21-18-15-12-9-6-2;/h26H,5-25H2,1-4H3,(H,33,34);1H3.
What are the key properties of azanium 2-methylsulfanyl-3,4,5-trioctylbenzoate?
azanium 2-methylsulfanyl-3,4,5-trioctylbenzoate has a molecular weight of 521.90 g/mol, XLogP of 9.86, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 2-methylsulfanyl-3,4,5-trioctylbenzoate is sourced from PubChem (CID 141453180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).