[37-(hydroxyamino)-37-oxoheptatriacontyl]carbamodithioic acid

C38H76N2O2S2 — CID 87683878

IUPAC[37-(hydroxyamino)-37-oxoheptatriacontyl]carbamodithioic acid
SMILESO=C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNC(=S)S)NO
InChIInChI=1S/C38H76N2O2S2/c41-37(40-42)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-38(43)44/h42H,1-36H2,(H,40,41)(H2,39,43,44)
InChIKeyZWXWQXWMSOMWMQ-UHFFFAOYSA-N
MW657.17 g/mol
LogP12.95
Rot. Bonds37

About [37-(hydroxyamino)-37-oxoheptatriacontyl]carbamodithioic acid

[37-(hydroxyamino)-37-oxoheptatriacontyl]carbamodithioic acid (PubChem CID 87683878) has the molecular formula C38H76N2O2S2 and a molecular weight of 657.17 g/mol. Its IUPAC name is [37-(hydroxyamino)-37-oxoheptatriacontyl]carbamodithioic acid.

Molecular Properties

Compound Name[37-(hydroxyamino)-37-oxoheptatriacontyl]carbamodithioic acid
PubChem CID87683878
Molecular FormulaC38H76N2O2S2
Molecular Weight657.17 g/mol
Exact Mass656.53
IUPAC Name[37-(hydroxyamino)-37-oxoheptatriacontyl]carbamodithioic acid
SMILESO=C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNC(=S)S)NO
InChIInChI=1S/C38H76N2O2S2/c41-37(40-42)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-38(43)44/h42H,1-36H2,(H,40,41)(H2,39,43,44)
InChIKeyZWXWQXWMSOMWMQ-UHFFFAOYSA-N
XLogP12.95
TPSA61.36 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.17
LogP ≤ 512.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[12-(hydroxyamino)-12-oxododecyl]carbamodithioic acid
CID 87683955
11-(dithiocarboxyamino)undecanoic acid
CID 87683137
20-(dithiocarboxyamino)icosanoic acid
CID 87684037
30-(hydroxyamino)-30-oxotriacontanedithioic acid
CID 87685911
8-(dithiocarboxyamino)octylcarbamodithioic acid
CID 158913905
36-(dithiocarboxyamino)hexatriacontanedithioic acid
CID 87684858
N-[6-(hydroxyamino)-6-oxohexyl]octanamide
CID 155292893
N-hydroxy-26-sulfanylhexacosanamide
CID 87681311
N-hydroxy-11-sulfanylundecanamide
CID 87682134
13-sulfanyltridecylcarbamodithioic acid
CID 87691149
34-hydroxytetratriacontylcarbamodithioic acid
CID 87691023
38-hydroxyoctatriacontylcarbamodithioic acid
CID 87690726

Frequently Asked Questions

What is the IUPAC name of [37-(hydroxyamino)-37-oxoheptatriacontyl]carbamodithioic acid?
The IUPAC name of [37-(hydroxyamino)-37-oxoheptatriacontyl]carbamodithioic acid (CID 87683878) is [37-(hydroxyamino)-37-oxoheptatriacontyl]carbamodithioic acid.
What is the SMILES notation for [37-(hydroxyamino)-37-oxoheptatriacontyl]carbamodithioic acid?
The canonical SMILES for [37-(hydroxyamino)-37-oxoheptatriacontyl]carbamodithioic acid is O=C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNC(=S)S)NO.
What is the InChIKey of [37-(hydroxyamino)-37-oxoheptatriacontyl]carbamodithioic acid?
The InChIKey is ZWXWQXWMSOMWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H76N2O2S2/c41-37(40-42)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-38(43)44/h42H,1-36H2,(H,40,41)(H2,39,43,44).
What are the key properties of [37-(hydroxyamino)-37-oxoheptatriacontyl]carbamodithioic acid?
[37-(hydroxyamino)-37-oxoheptatriacontyl]carbamodithioic acid has a molecular weight of 657.17 g/mol, XLogP of 12.95, 37 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [37-(hydroxyamino)-37-oxoheptatriacontyl]carbamodithioic acid is sourced from PubChem (CID 87683878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).