tripotassium;tris(1-phosphono-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propane-1-sulfonate)

C54H96K3O21P3S3 — CID 139646068

IUPACtripotassium;tris(1-phosphono-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propane-1-sulfonate)
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/COCCC(P(=O)(O)O)S(=O)(=O)[O-].CC(C)=CCC/C(C)=C/CC/C(C)=C/COCCC(P(=O)(O)O)S(=O)(=O)[O-].CC(C)=CCC/C(C)=C/CC/C(C)=C/COCCC(P(=O)(O)O)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIInChI=1S/3C18H33O7PS.3K/c3*1-15(2)7-5-8-16(3)9-6-10-17(4)11-13-25-14-12-18(26(19,20)21)27(22,23)24;;;/h3*7,9,11,18H,5-6,8,10,12-14H2,1-4H3,(H2,19,20,21)(H,22,23,24);;;/q;;;3*+1/p-3/b3*16-9+,17-11+;;;
InChIKeyPPGAVBCTSRYKDE-FLMUWHJOSA-K
MW1387.76 g/mol
LogP2.60
Rot. Bonds39

About tripotassium;tris(1-phosphono-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propane-1-sulfonate)

tripotassium;tris(1-phosphono-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propane-1-sulfonate) (PubChem CID 139646068) has the molecular formula C54H96K3O21P3S3 and a molecular weight of 1387.76 g/mol. Its IUPAC name is tripotassium;tris(1-phosphono-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propane-1-sulfonate).

Molecular Properties

Compound Nametripotassium;tris(1-phosphono-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propane-1-sulfonate)
PubChem CID139646068
Molecular FormulaC54H96K3O21P3S3
Molecular Weight1387.76 g/mol
Exact Mass1386.37
IUPAC Nametripotassium;tris(1-phosphono-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propane-1-sulfonate)
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/COCCC(P(=O)(O)O)S(=O)(=O)[O-].CC(C)=CCC/C(C)=C/CC/C(C)=C/COCCC(P(=O)(O)O)S(=O)(=O)[O-].CC(C)=CCC/C(C)=C/CC/C(C)=C/COCCC(P(=O)(O)O)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIInChI=1S/3C18H33O7PS.3K/c3*1-15(2)7-5-8-16(3)9-6-10-17(4)11-13-25-14-12-18(26(19,20)21)27(22,23)24;;;/h3*7,9,11,18H,5-6,8,10,12-14H2,1-4H3,(H2,19,20,21)(H,22,23,24);;;/q;;;3*+1/p-3/b3*16-9+,17-11+;;;
InChIKeyPPGAVBCTSRYKDE-FLMUWHJOSA-K
XLogP2.60
TPSA371.88 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds39
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001387.76
LogP ≤ 52.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze tripotassium;tris(1-phosphono-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propane-1-sulfonate) with MolForge

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Related Compounds

(3E,7E)-4,8,12-trimethyl-1-phosphonotrideca-3,7,11-triene-1-sulfonic acid
CID 19705801
[(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;3,7,11-trimethyldodeca-2,6,10-trienyl dihydrogen phosphate
CID 174760400
[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenyl] dihydrogen phosphate
CID 11388871
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] dihydrogen phosphate
CID 10357552
disodium;[(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl] phosphate
CID 11791843
[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl] phosphate
CID 146014787
dilithium;[(2E)-3,7-dimethylocta-2,6-dienyl] phosphate
CID 155290577
[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenyl] phosphate
CID 25245635
(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene;phosphoric acid
CID 174586289
tris[(2Z,6Z,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] phosphate
CID 122511254
3,7,11-trimethyldodeca-2,6,10-trienoxymethanol
CID 173478394
[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] methanesulfonate
CID 71736876

Frequently Asked Questions

What is the IUPAC name of tripotassium;tris(1-phosphono-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propane-1-sulfonate)?
The IUPAC name of tripotassium;tris(1-phosphono-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propane-1-sulfonate) (CID 139646068) is tripotassium;tris(1-phosphono-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propane-1-sulfonate).
What is the SMILES notation for tripotassium;tris(1-phosphono-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propane-1-sulfonate)?
The canonical SMILES for tripotassium;tris(1-phosphono-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propane-1-sulfonate) is CC(C)=CCC/C(C)=C/CC/C(C)=C/COCCC(P(=O)(O)O)S(=O)(=O)[O-].CC(C)=CCC/C(C)=C/CC/C(C)=C/COCCC(P(=O)(O)O)S(=O)(=O)[O-].CC(C)=CCC/C(C)=C/CC/C(C)=C/COCCC(P(=O)(O)O)S(=O)(=O)[O-].[K+].[K+].[K+].
What is the InChIKey of tripotassium;tris(1-phosphono-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propane-1-sulfonate)?
The InChIKey is PPGAVBCTSRYKDE-FLMUWHJOSA-K. The full InChI is InChI=1S/3C18H33O7PS.3K/c3*1-15(2)7-5-8-16(3)9-6-10-17(4)11-13-25-14-12-18(26(19,20)21)27(22,23)24;;;/h3*7,9,11,18H,5-6,8,10,12-14H2,1-4H3,(H2,19,20,21)(H,22,23,24);;;/q;;;3*+1/p-3/b3*16-9+,17-11+;;;.
What are the key properties of tripotassium;tris(1-phosphono-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propane-1-sulfonate)?
tripotassium;tris(1-phosphono-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propane-1-sulfonate) has a molecular weight of 1387.76 g/mol, XLogP of 2.60, 39 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tripotassium;tris(1-phosphono-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propane-1-sulfonate) is sourced from PubChem (CID 139646068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).