potassium;hydride;[10-[[3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-3-oxopropyl]disulfanyl]-8-oxodecyl] methyl hydrogen phosphate

C21H44KNO10P2S2 — CID 162033764

About potassium;hydride;[10-[[3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-3-oxopropyl]disulfanyl]-8-oxodecyl] methyl hydrogen phosphate

potassium;hydride;[10-[[3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-3-oxopropyl]disulfanyl]-8-oxodecyl] methyl hydrogen phosphate (PubChem CID 162033764) has the molecular formula C21H44KNO10P2S2 and a molecular weight of 635.76 g/mol. Its IUPAC name is potassium;hydride;[10-[[3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-3-oxopropyl]disulfanyl]-8-oxodecyl] methyl hydrogen phosphate.

Molecular Properties

• Compound Name: potassium;hydride;[10-[[3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-3-oxopropyl]disulfanyl]-8-oxodecyl] methyl hydrogen phosphate
• PubChem CID: 162033764
• Molecular Formula: C21H44KNO10P2S2
• Molecular Weight: 635.76 g/mol
• Exact Mass: 635.15
• IUPAC Name: potassium;hydride;[10-[[3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-3-oxopropyl]disulfanyl]-8-oxodecyl] methyl hydrogen phosphate
• SMILES: COP(=O)(O)OCCCCCCCC(=O)CCSSCCC(=O)NCCCCCCOP(=O)(O)OC.[H-].[K+]
• InChI: InChI=1S/C21H43NO10P2S2.K.H/c1-29-33(25,26)31-16-10-6-3-4-8-12-20(23)13-18-35-36-19-14-21(24)22-15-9-5-7-11-17-32-34(27,28)30-2;;/h3-19H2,1-2H3,(H,22,24)(H,25,26)(H,27,28);;/q;+1;-1
• InChIKey: BXTBVCXGUWPBIF-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 157.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.76
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium;hydride;[10-[[3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-3-oxopropyl]disulfanyl]-8-oxodecyl] methyl hydrogen phosphate?

The IUPAC name of potassium;hydride;[10-[[3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-3-oxopropyl]disulfanyl]-8-oxodecyl] methyl hydrogen phosphate (CID 162033764) is potassium;hydride;[10-[[3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-3-oxopropyl]disulfanyl]-8-oxodecyl] methyl hydrogen phosphate.

What is the SMILES notation for potassium;hydride;[10-[[3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-3-oxopropyl]disulfanyl]-8-oxodecyl] methyl hydrogen phosphate?

The canonical SMILES for potassium;hydride;[10-[[3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-3-oxopropyl]disulfanyl]-8-oxodecyl] methyl hydrogen phosphate is COP(=O)(O)OCCCCCCCC(=O)CCSSCCC(=O)NCCCCCCOP(=O)(O)OC.[H-].[K+].

What is the InChIKey of potassium;hydride;[10-[[3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-3-oxopropyl]disulfanyl]-8-oxodecyl] methyl hydrogen phosphate?

The InChIKey is BXTBVCXGUWPBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43NO10P2S2.K.H/c1-29-33(25,26)31-16-10-6-3-4-8-12-20(23)13-18-35-36-19-14-21(24)22-15-9-5-7-11-17-32-34(27,28)30-2;;/h3-19H2,1-2H3,(H,22,24)(H,25,26)(H,27,28);;/q;+1;-1.

What are the key properties of potassium;hydride;[10-[[3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-3-oxopropyl]disulfanyl]-8-oxodecyl] methyl hydrogen phosphate?

potassium;hydride;[10-[[3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-3-oxopropyl]disulfanyl]-8-oxodecyl] methyl hydrogen phosphate has a molecular weight of 635.76 g/mol, XLogP of 2.38, 26 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;hydride;[10-[[3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-3-oxopropyl]disulfanyl]-8-oxodecyl] methyl hydrogen phosphate is sourced from PubChem (CID 162033764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).