4-[2,3-bis[(4-hydrazinyl-4-oxobutyl)sulfanyl]propylsulfanyl]butanehydrazide;methane

C21H56N6O3S3 — CID 157227391

IUPAC4-[2,3-bis[(4-hydrazinyl-4-oxobutyl)sulfanyl]propylsulfanyl]butanehydrazide;methane
SMILESC.C.C.C.C.C.NNC(=O)CCCSCC(CSCCCC(=O)NN)SCCCC(=O)NN
InChIInChI=1S/C15H32N6O3S3.6CH4/c16-19-13(22)4-1-7-25-10-12(27-9-3-6-15(24)21-18)11-26-8-2-5-14(23)20-17;;;;;;/h12H,1-11,16-18H2,(H,19,22)(H,20,23)(H,21,24);6*1H4
InChIKeyATRSXQVTIFHHGU-UHFFFAOYSA-N
MW536.92 g/mol
LogP3.68
Rot. Bonds17

About 4-[2,3-bis[(4-hydrazinyl-4-oxobutyl)sulfanyl]propylsulfanyl]butanehydrazide;methane

4-[2,3-bis[(4-hydrazinyl-4-oxobutyl)sulfanyl]propylsulfanyl]butanehydrazide;methane (PubChem CID 157227391) has the molecular formula C21H56N6O3S3 and a molecular weight of 536.92 g/mol. Its IUPAC name is 4-[2,3-bis[(4-hydrazinyl-4-oxobutyl)sulfanyl]propylsulfanyl]butanehydrazide;methane.

Molecular Properties

Compound Name4-[2,3-bis[(4-hydrazinyl-4-oxobutyl)sulfanyl]propylsulfanyl]butanehydrazide;methane
PubChem CID157227391
Molecular FormulaC21H56N6O3S3
Molecular Weight536.92 g/mol
Exact Mass536.36
IUPAC Name4-[2,3-bis[(4-hydrazinyl-4-oxobutyl)sulfanyl]propylsulfanyl]butanehydrazide;methane
SMILESC.C.C.C.C.C.NNC(=O)CCCSCC(CSCCCC(=O)NN)SCCCC(=O)NN
InChIInChI=1S/C15H32N6O3S3.6CH4/c16-19-13(22)4-1-7-25-10-12(27-9-3-6-15(24)21-18)11-26-8-2-5-14(23)20-17;;;;;;/h12H,1-11,16-18H2,(H,19,22)(H,20,23)(H,21,24);6*1H4
InChIKeyATRSXQVTIFHHGU-UHFFFAOYSA-N
XLogP3.68
TPSA165.36 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.92
LogP ≤ 53.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3-amino-2-methylpropyl)sulfanylbutanehydrazide
CID 66224257
4-propan-2-ylsulfanylbutanehydrazide
CID 63581042
4-butylsulfanylbutanehydrazide
CID 63582322
5-(2,3-dihydroxypropylsulfanyl)pentanehydrazide
CID 79670922
4-pentylsulfanylbutanehydrazide
CID 107760917
4-ethylsulfanylbutanehydrazide
CID 63581929
11-octadecylsulfanylundecanehydrazide
CID 18183822
5-(3-amino-2-methylpropyl)sulfanylpentanehydrazide
CID 66227651
5-(2-methylbutylsulfanyl)pentanehydrazide
CID 107761022
hexanedihydrazide;pentanedihydrazide
CID 157195533
3-[1-(3-hydrazinyl-3-oxopropyl)sulfanylethylsulfanyl]propanehydrazide
CID 140969773
12-hydroxydodecanehydrazide
CID 12718243

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-bis[(4-hydrazinyl-4-oxobutyl)sulfanyl]propylsulfanyl]butanehydrazide;methane?
The IUPAC name of 4-[2,3-bis[(4-hydrazinyl-4-oxobutyl)sulfanyl]propylsulfanyl]butanehydrazide;methane (CID 157227391) is 4-[2,3-bis[(4-hydrazinyl-4-oxobutyl)sulfanyl]propylsulfanyl]butanehydrazide;methane.
What is the SMILES notation for 4-[2,3-bis[(4-hydrazinyl-4-oxobutyl)sulfanyl]propylsulfanyl]butanehydrazide;methane?
The canonical SMILES for 4-[2,3-bis[(4-hydrazinyl-4-oxobutyl)sulfanyl]propylsulfanyl]butanehydrazide;methane is C.C.C.C.C.C.NNC(=O)CCCSCC(CSCCCC(=O)NN)SCCCC(=O)NN.
What is the InChIKey of 4-[2,3-bis[(4-hydrazinyl-4-oxobutyl)sulfanyl]propylsulfanyl]butanehydrazide;methane?
The InChIKey is ATRSXQVTIFHHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N6O3S3.6CH4/c16-19-13(22)4-1-7-25-10-12(27-9-3-6-15(24)21-18)11-26-8-2-5-14(23)20-17;;;;;;/h12H,1-11,16-18H2,(H,19,22)(H,20,23)(H,21,24);6*1H4.
What are the key properties of 4-[2,3-bis[(4-hydrazinyl-4-oxobutyl)sulfanyl]propylsulfanyl]butanehydrazide;methane?
4-[2,3-bis[(4-hydrazinyl-4-oxobutyl)sulfanyl]propylsulfanyl]butanehydrazide;methane has a molecular weight of 536.92 g/mol, XLogP of 3.68, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-bis[(4-hydrazinyl-4-oxobutyl)sulfanyl]propylsulfanyl]butanehydrazide;methane is sourced from PubChem (CID 157227391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).