34-phosphonooxytetratriacontylcarbamodithioic acid

C35H72NO4PS2 — CID 87684579

IUPAC34-phosphonooxytetratriacontylcarbamodithioic acid
SMILESO=P(O)(O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNC(=S)S
InChIInChI=1S/C35H72NO4PS2/c37-41(38,39)40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-35(42)43/h1-34H2,(H2,36,42,43)(H2,37,38,39)
InChIKeyQLIWGAMRVMCXQT-UHFFFAOYSA-N
MW666.07 g/mol
LogP12.38
Rot. Bonds36

About 34-phosphonooxytetratriacontylcarbamodithioic acid

34-phosphonooxytetratriacontylcarbamodithioic acid (PubChem CID 87684579) has the molecular formula C35H72NO4PS2 and a molecular weight of 666.07 g/mol. Its IUPAC name is 34-phosphonooxytetratriacontylcarbamodithioic acid.

Molecular Properties

Compound Name34-phosphonooxytetratriacontylcarbamodithioic acid
PubChem CID87684579
Molecular FormulaC35H72NO4PS2
Molecular Weight666.07 g/mol
Exact Mass665.46
IUPAC Name34-phosphonooxytetratriacontylcarbamodithioic acid
SMILESO=P(O)(O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNC(=S)S
InChIInChI=1S/C35H72NO4PS2/c37-41(38,39)40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-35(42)43/h1-34H2,(H2,36,42,43)(H2,37,38,39)
InChIKeyQLIWGAMRVMCXQT-UHFFFAOYSA-N
XLogP12.38
TPSA78.79 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.07
LogP ≤ 512.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

39-phosphonooxynonatriacontylcarbamodithioic acid
CID 87685313
30-phosphonooxytriacontylcarbamodithioic acid
CID 87684317
15-phosphonooxypentadecylcarbamodithioic acid
CID 87683524
37-phosphonoheptatriacontylcarbamodithioic acid
CID 87684557
36-phosphonohexatriacontylcarbamodithioic acid
CID 87684636
35-phosphonopentatriacontylcarbamodithioic acid
CID 87683547
11-phosphonooxyundecanedithioic acid
CID 87685706
9-phosphonooxynonyl dihydrogen phosphate
CID 142711404
10-phosphonooxydecyl dihydrogen phosphate
CID 19764276
8-(dithiocarboxyamino)octylcarbamodithioic acid
CID 158913905
4-[(2,2,2-trifluoroacetyl)amino]butyl dihydrogen phosphate
CID 87493571
34-sulfanyltetratriacontyl dihydrogen phosphate
CID 87681272

Frequently Asked Questions

What is the IUPAC name of 34-phosphonooxytetratriacontylcarbamodithioic acid?
The IUPAC name of 34-phosphonooxytetratriacontylcarbamodithioic acid (CID 87684579) is 34-phosphonooxytetratriacontylcarbamodithioic acid.
What is the SMILES notation for 34-phosphonooxytetratriacontylcarbamodithioic acid?
The canonical SMILES for 34-phosphonooxytetratriacontylcarbamodithioic acid is O=P(O)(O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNC(=S)S.
What is the InChIKey of 34-phosphonooxytetratriacontylcarbamodithioic acid?
The InChIKey is QLIWGAMRVMCXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H72NO4PS2/c37-41(38,39)40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-35(42)43/h1-34H2,(H2,36,42,43)(H2,37,38,39).
What are the key properties of 34-phosphonooxytetratriacontylcarbamodithioic acid?
34-phosphonooxytetratriacontylcarbamodithioic acid has a molecular weight of 666.07 g/mol, XLogP of 12.38, 36 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 34-phosphonooxytetratriacontylcarbamodithioic acid is sourced from PubChem (CID 87684579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).