39-phosphonooxynonatriacontylcarbamodithioic acid

C40H82NO4PS2 — CID 87685313

IUPAC39-phosphonooxynonatriacontylcarbamodithioic acid
SMILESO=P(O)(O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNC(=S)S
InChIInChI=1S/C40H82NO4PS2/c42-46(43,44)45-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41-40(47)48/h1-39H2,(H2,41,47,48)(H2,42,43,44)
InChIKeyOLDTZAFZNOIDCL-UHFFFAOYSA-N
MW736.21 g/mol
LogP14.33
Rot. Bonds41

About 39-phosphonooxynonatriacontylcarbamodithioic acid

39-phosphonooxynonatriacontylcarbamodithioic acid (PubChem CID 87685313) has the molecular formula C40H82NO4PS2 and a molecular weight of 736.21 g/mol. Its IUPAC name is 39-phosphonooxynonatriacontylcarbamodithioic acid.

Molecular Properties

Compound Name39-phosphonooxynonatriacontylcarbamodithioic acid
PubChem CID87685313
Molecular FormulaC40H82NO4PS2
Molecular Weight736.21 g/mol
Exact Mass735.54
IUPAC Name39-phosphonooxynonatriacontylcarbamodithioic acid
SMILESO=P(O)(O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNC(=S)S
InChIInChI=1S/C40H82NO4PS2/c42-46(43,44)45-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41-40(47)48/h1-39H2,(H2,41,47,48)(H2,42,43,44)
InChIKeyOLDTZAFZNOIDCL-UHFFFAOYSA-N
XLogP14.33
TPSA78.79 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds41
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.21
LogP ≤ 514.33
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

30-phosphonooxytriacontylcarbamodithioic acid
CID 87684317
34-phosphonooxytetratriacontylcarbamodithioic acid
CID 87684579
15-phosphonooxypentadecylcarbamodithioic acid
CID 87683524
37-phosphonoheptatriacontylcarbamodithioic acid
CID 87684557
11-phosphonooxyundecanedithioic acid
CID 87685706
35-phosphonopentatriacontylcarbamodithioic acid
CID 87683547
36-phosphonohexatriacontylcarbamodithioic acid
CID 87684636
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 39-phosphonooxynonatriacontylcarbamodithioic acid?
The IUPAC name of 39-phosphonooxynonatriacontylcarbamodithioic acid (CID 87685313) is 39-phosphonooxynonatriacontylcarbamodithioic acid.
What is the SMILES notation for 39-phosphonooxynonatriacontylcarbamodithioic acid?
The canonical SMILES for 39-phosphonooxynonatriacontylcarbamodithioic acid is O=P(O)(O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNC(=S)S.
What is the InChIKey of 39-phosphonooxynonatriacontylcarbamodithioic acid?
The InChIKey is OLDTZAFZNOIDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H82NO4PS2/c42-46(43,44)45-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41-40(47)48/h1-39H2,(H2,41,47,48)(H2,42,43,44).
What are the key properties of 39-phosphonooxynonatriacontylcarbamodithioic acid?
39-phosphonooxynonatriacontylcarbamodithioic acid has a molecular weight of 736.21 g/mol, XLogP of 14.33, 41 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 39-phosphonooxynonatriacontylcarbamodithioic acid is sourced from PubChem (CID 87685313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).