bis(3-dodecoxy-3-oxopropyl)-(2-naphthalen-2-yl-2-oxoethyl)sulfanium

C42H67O5S+ — CID 140512520

IUPACbis(3-dodecoxy-3-oxopropyl)-(2-naphthalen-2-yl-2-oxoethyl)sulfanium
SMILESCCCCCCCCCCCCOC(=O)CC[S+](CCC(=O)OCCCCCCCCCCCC)CC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C42H67O5S/c1-3-5-7-9-11-13-15-17-19-23-31-46-41(44)29-33-48(36-40(43)39-28-27-37-25-21-22-26-38(37)35-39)34-30-42(45)47-32-24-20-18-16-14-12-10-8-6-4-2/h21-22,25-28,35H,3-20,23-24,29-34,36H2,1-2H3/q+1
InChIKeyYIODYLARLRQGCT-UHFFFAOYSA-N
MW684.06 g/mol
LogP11.35
Rot. Bonds31

About bis(3-dodecoxy-3-oxopropyl)-(2-naphthalen-2-yl-2-oxoethyl)sulfanium

bis(3-dodecoxy-3-oxopropyl)-(2-naphthalen-2-yl-2-oxoethyl)sulfanium (PubChem CID 140512520) has the molecular formula C42H67O5S+ and a molecular weight of 684.06 g/mol. Its IUPAC name is bis(3-dodecoxy-3-oxopropyl)-(2-naphthalen-2-yl-2-oxoethyl)sulfanium.

Molecular Properties

Compound Namebis(3-dodecoxy-3-oxopropyl)-(2-naphthalen-2-yl-2-oxoethyl)sulfanium
PubChem CID140512520
Molecular FormulaC42H67O5S+
Molecular Weight684.06 g/mol
Exact Mass683.47
IUPAC Namebis(3-dodecoxy-3-oxopropyl)-(2-naphthalen-2-yl-2-oxoethyl)sulfanium
SMILESCCCCCCCCCCCCOC(=O)CC[S+](CCC(=O)OCCCCCCCCCCCC)CC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C42H67O5S/c1-3-5-7-9-11-13-15-17-19-23-31-46-41(44)29-33-48(36-40(43)39-28-27-37-25-21-22-26-38(37)35-39)34-30-42(45)47-32-24-20-18-16-14-12-10-8-6-4-2/h21-22,25-28,35H,3-20,23-24,29-34,36H2,1-2H3/q+1
InChIKeyYIODYLARLRQGCT-UHFFFAOYSA-N
XLogP11.35
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds31
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.06
LogP ≤ 511.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dodecyl-methyl-(2-naphthalen-2-yl-2-oxoethyl)sulfanium
CID 101026231
7-O-naphthalen-2-yl 1-O-pentyl heptanedioate
CID 91718857
5-O-(naphthalen-2-ylmethyl) 1-O-nonyl pentanedioate
CID 91707978
hexyl 4-oxo-4-phenylbutanoate
CID 12510433
dihexyl(phenacyl)sulfanium
CID 23522392
naphthalen-2-yl 4-hexoxybenzoate
CID 23011426
pentyl 4-(3,4-dihydroxyphenyl)-4-oxobutanoate
CID 148560327
hexyl 2-(6-acetylnaphthalen-2-yl)acetate
CID 21412609
6-O-phenyl 1-O-undecyl hexanedioate
CID 91713633
4-naphthalen-2-ylbutyl nonyl carbonate
CID 102088379
1-O-hexyl 4-O-(3-methylphenyl) butanedioate
CID 91702060
[2-(1-adamantyl)-2-oxoethyl]-bis(3-hexoxy-3-oxopropyl)sulfanium
CID 59611895

Frequently Asked Questions

What is the IUPAC name of bis(3-dodecoxy-3-oxopropyl)-(2-naphthalen-2-yl-2-oxoethyl)sulfanium?
The IUPAC name of bis(3-dodecoxy-3-oxopropyl)-(2-naphthalen-2-yl-2-oxoethyl)sulfanium (CID 140512520) is bis(3-dodecoxy-3-oxopropyl)-(2-naphthalen-2-yl-2-oxoethyl)sulfanium.
What is the SMILES notation for bis(3-dodecoxy-3-oxopropyl)-(2-naphthalen-2-yl-2-oxoethyl)sulfanium?
The canonical SMILES for bis(3-dodecoxy-3-oxopropyl)-(2-naphthalen-2-yl-2-oxoethyl)sulfanium is CCCCCCCCCCCCOC(=O)CC[S+](CCC(=O)OCCCCCCCCCCCC)CC(=O)c1ccc2ccccc2c1.
What is the InChIKey of bis(3-dodecoxy-3-oxopropyl)-(2-naphthalen-2-yl-2-oxoethyl)sulfanium?
The InChIKey is YIODYLARLRQGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H67O5S/c1-3-5-7-9-11-13-15-17-19-23-31-46-41(44)29-33-48(36-40(43)39-28-27-37-25-21-22-26-38(37)35-39)34-30-42(45)47-32-24-20-18-16-14-12-10-8-6-4-2/h21-22,25-28,35H,3-20,23-24,29-34,36H2,1-2H3/q+1.
What are the key properties of bis(3-dodecoxy-3-oxopropyl)-(2-naphthalen-2-yl-2-oxoethyl)sulfanium?
bis(3-dodecoxy-3-oxopropyl)-(2-naphthalen-2-yl-2-oxoethyl)sulfanium has a molecular weight of 684.06 g/mol, XLogP of 11.35, 31 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-dodecoxy-3-oxopropyl)-(2-naphthalen-2-yl-2-oxoethyl)sulfanium is sourced from PubChem (CID 140512520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).