3-[2,3-bis[(3-hydrazinyl-3-oxopropyl)sulfanyl]propylsulfanyl]propanehydrazide

C12H26N6O3S3 — CID 11361526

IUPAC3-[2,3-bis[(3-hydrazinyl-3-oxopropyl)sulfanyl]propylsulfanyl]propanehydrazide
SMILESNNC(=O)CCSCC(CSCCC(=O)NN)SCCC(=O)NN
InChIInChI=1S/C12H26N6O3S3/c13-16-10(19)1-4-22-7-9(24-6-3-12(21)18-15)8-23-5-2-11(20)17-14/h9H,1-8,13-15H2,(H,16,19)(H,17,20)(H,18,21)
InChIKeyWBGCOMPRNSJICN-UHFFFAOYSA-N
MW398.58 g/mol
LogP-1.31
Rot. Bonds14

About 3-[2,3-bis[(3-hydrazinyl-3-oxopropyl)sulfanyl]propylsulfanyl]propanehydrazide

3-[2,3-bis[(3-hydrazinyl-3-oxopropyl)sulfanyl]propylsulfanyl]propanehydrazide (PubChem CID 11361526) has the molecular formula C12H26N6O3S3 and a molecular weight of 398.58 g/mol. Its IUPAC name is 3-[2,3-bis[(3-hydrazinyl-3-oxopropyl)sulfanyl]propylsulfanyl]propanehydrazide.

Molecular Properties

Compound Name3-[2,3-bis[(3-hydrazinyl-3-oxopropyl)sulfanyl]propylsulfanyl]propanehydrazide
PubChem CID11361526
Molecular FormulaC12H26N6O3S3
Molecular Weight398.58 g/mol
Exact Mass398.12
IUPAC Name3-[2,3-bis[(3-hydrazinyl-3-oxopropyl)sulfanyl]propylsulfanyl]propanehydrazide
SMILESNNC(=O)CCSCC(CSCCC(=O)NN)SCCC(=O)NN
InChIInChI=1S/C12H26N6O3S3/c13-16-10(19)1-4-22-7-9(24-6-3-12(21)18-15)8-23-5-2-11(20)17-14/h9H,1-8,13-15H2,(H,16,19)(H,17,20)(H,18,21)
InChIKeyWBGCOMPRNSJICN-UHFFFAOYSA-N
XLogP-1.31
TPSA165.36 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.58
LogP ≤ 5-1.31
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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Frequently Asked Questions

What is the IUPAC name of 3-[2,3-bis[(3-hydrazinyl-3-oxopropyl)sulfanyl]propylsulfanyl]propanehydrazide?
The IUPAC name of 3-[2,3-bis[(3-hydrazinyl-3-oxopropyl)sulfanyl]propylsulfanyl]propanehydrazide (CID 11361526) is 3-[2,3-bis[(3-hydrazinyl-3-oxopropyl)sulfanyl]propylsulfanyl]propanehydrazide.
What is the SMILES notation for 3-[2,3-bis[(3-hydrazinyl-3-oxopropyl)sulfanyl]propylsulfanyl]propanehydrazide?
The canonical SMILES for 3-[2,3-bis[(3-hydrazinyl-3-oxopropyl)sulfanyl]propylsulfanyl]propanehydrazide is NNC(=O)CCSCC(CSCCC(=O)NN)SCCC(=O)NN.
What is the InChIKey of 3-[2,3-bis[(3-hydrazinyl-3-oxopropyl)sulfanyl]propylsulfanyl]propanehydrazide?
The InChIKey is WBGCOMPRNSJICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N6O3S3/c13-16-10(19)1-4-22-7-9(24-6-3-12(21)18-15)8-23-5-2-11(20)17-14/h9H,1-8,13-15H2,(H,16,19)(H,17,20)(H,18,21).
What are the key properties of 3-[2,3-bis[(3-hydrazinyl-3-oxopropyl)sulfanyl]propylsulfanyl]propanehydrazide?
3-[2,3-bis[(3-hydrazinyl-3-oxopropyl)sulfanyl]propylsulfanyl]propanehydrazide has a molecular weight of 398.58 g/mol, XLogP of -1.31, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-bis[(3-hydrazinyl-3-oxopropyl)sulfanyl]propylsulfanyl]propanehydrazide is sourced from PubChem (CID 11361526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).