[12-(4-carbamothioylphenoxy)-12-oxododecyl]-triphenylphosphanium

C37H43NO2PS+ — CID 102514686

IUPAC[12-(4-carbamothioylphenoxy)-12-oxododecyl]-triphenylphosphanium
SMILESNC(=S)c1ccc(OC(=O)CCCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C37H42NO2PS/c38-37(42)31-26-28-32(29-27-31)40-36(39)25-17-6-4-2-1-3-5-7-18-30-41(33-19-11-8-12-20-33,34-21-13-9-14-22-34)35-23-15-10-16-24-35/h8-16,19-24,26-29H,1-7,17-18,25,30H2,(H-,38,42)/p+1
InChIKeyYKIVJCMGAODHNQ-UHFFFAOYSA-O
MW596.80 g/mol
LogP8.12
Rot. Bonds17

About [12-(4-carbamothioylphenoxy)-12-oxododecyl]-triphenylphosphanium

[12-(4-carbamothioylphenoxy)-12-oxododecyl]-triphenylphosphanium (PubChem CID 102514686) has the molecular formula C37H43NO2PS+ and a molecular weight of 596.80 g/mol. Its IUPAC name is [12-(4-carbamothioylphenoxy)-12-oxododecyl]-triphenylphosphanium.

Molecular Properties

Compound Name[12-(4-carbamothioylphenoxy)-12-oxododecyl]-triphenylphosphanium
PubChem CID102514686
Molecular FormulaC37H43NO2PS+
Molecular Weight596.80 g/mol
Exact Mass596.27
IUPAC Name[12-(4-carbamothioylphenoxy)-12-oxododecyl]-triphenylphosphanium
SMILESNC(=S)c1ccc(OC(=O)CCCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C37H42NO2PS/c38-37(42)31-26-28-32(29-27-31)40-36(39)25-17-6-4-2-1-3-5-7-18-30-41(33-19-11-8-12-20-33,34-21-13-9-14-22-34)35-23-15-10-16-24-35/h8-16,19-24,26-29H,1-7,17-18,25,30H2,(H-,38,42)/p+1
InChIKeyYKIVJCMGAODHNQ-UHFFFAOYSA-O
XLogP8.12
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.80
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[5-[4-[(4-benzamidobenzoyl)amino]phenoxy]-5-oxopentyl]-triphenylphosphanium
CID 88754434
[5-oxo-5-[4-(phenylcarbamoylamino)phenoxy]pentyl]-triphenylphosphanium
CID 88754013
(15-methoxy-15-oxopentadecyl)-triphenylphosphanium
CID 10508386
[8-oxo-8-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]octyl]-triphenylphosphanium bromide
CID 71549015
(5-methoxy-5-oxopentyl)-triphenylphosphanium
CID 3630851
(6-ethoxy-6-oxohexyl)-triphenylphosphanium
CID 10345272
diphenyl nonanedioate
CID 18428919
(8-ethoxy-8-oxooctyl)-triphenylphosphanium bromide
CID 20534497
(4-methoxy-4-oxobutyl)-triphenylphosphanium
CID 11015715
bis[4-(4-phenylphenoxy)carbonylphenyl] undecanedioate
CID 100930737
phenyl 6-aminohexanoate
CID 67610552
9-carboxynonyl(triphenyl)phosphanium iodide
CID 126698035

Frequently Asked Questions

What is the IUPAC name of [12-(4-carbamothioylphenoxy)-12-oxododecyl]-triphenylphosphanium?
The IUPAC name of [12-(4-carbamothioylphenoxy)-12-oxododecyl]-triphenylphosphanium (CID 102514686) is [12-(4-carbamothioylphenoxy)-12-oxododecyl]-triphenylphosphanium.
What is the SMILES notation for [12-(4-carbamothioylphenoxy)-12-oxododecyl]-triphenylphosphanium?
The canonical SMILES for [12-(4-carbamothioylphenoxy)-12-oxododecyl]-triphenylphosphanium is NC(=S)c1ccc(OC(=O)CCCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [12-(4-carbamothioylphenoxy)-12-oxododecyl]-triphenylphosphanium?
The InChIKey is YKIVJCMGAODHNQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H42NO2PS/c38-37(42)31-26-28-32(29-27-31)40-36(39)25-17-6-4-2-1-3-5-7-18-30-41(33-19-11-8-12-20-33,34-21-13-9-14-22-34)35-23-15-10-16-24-35/h8-16,19-24,26-29H,1-7,17-18,25,30H2,(H-,38,42)/p+1.
What are the key properties of [12-(4-carbamothioylphenoxy)-12-oxododecyl]-triphenylphosphanium?
[12-(4-carbamothioylphenoxy)-12-oxododecyl]-triphenylphosphanium has a molecular weight of 596.80 g/mol, XLogP of 8.12, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [12-(4-carbamothioylphenoxy)-12-oxododecyl]-triphenylphosphanium is sourced from PubChem (CID 102514686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).