disodium;1-dimethoxyphosphoryl-20-phosphonatoicosane-1,20-dione

C22H42Na2O8P2 — CID 19008783

IUPACdisodium;1-dimethoxyphosphoryl-20-phosphonatoicosane-1,20-dione
SMILESCOP(=O)(OC)C(=O)CCCCCCCCCCCCCCCCCCC(=O)P(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C22H44O8P2.2Na/c1-29-32(28,30-2)22(24)20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21(23)31(25,26)27;;/h3-20H2,1-2H3,(H2,25,26,27);;/q;2*+1/p-2
InChIKeyDHNONJYRQBKJQO-UHFFFAOYSA-L
MW542.50 g/mol
LogP-0.53
Rot. Bonds23

About disodium;1-dimethoxyphosphoryl-20-phosphonatoicosane-1,20-dione

disodium;1-dimethoxyphosphoryl-20-phosphonatoicosane-1,20-dione (PubChem CID 19008783) has the molecular formula C22H42Na2O8P2 and a molecular weight of 542.50 g/mol. Its IUPAC name is disodium;1-dimethoxyphosphoryl-20-phosphonatoicosane-1,20-dione.

Molecular Properties

Compound Namedisodium;1-dimethoxyphosphoryl-20-phosphonatoicosane-1,20-dione
PubChem CID19008783
Molecular FormulaC22H42Na2O8P2
Molecular Weight542.50 g/mol
Exact Mass542.22
IUPAC Namedisodium;1-dimethoxyphosphoryl-20-phosphonatoicosane-1,20-dione
SMILESCOP(=O)(OC)C(=O)CCCCCCCCCCCCCCCCCCC(=O)P(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C22H44O8P2.2Na/c1-29-32(28,30-2)22(24)20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21(23)31(25,26)27;;/h3-20H2,1-2H3,(H2,25,26,27);;/q;2*+1/p-2
InChIKeyDHNONJYRQBKJQO-UHFFFAOYSA-L
XLogP-0.53
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.50
LogP ≤ 5-0.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

disodium;1-dimethoxyphosphoryl-12-phosphonatododecane-1,12-dione
CID 19008713
disodium;1-dimethoxyphosphoryl-7-phosphonatoheptane-1,7-dione
CID 19008744
1,18-bis(dimethoxyphosphoryl)octadecane-1,18-dione
CID 19008689
1,6-bis(dimethoxyphosphoryl)hexane-1,6-dione
CID 19008700
disodium;1,16-diphosphonatohexadecane-1,16-dione;hydron
CID 19008707
disodium;1,9-diphosphonatononane-1,9-dione;hydron
CID 19008760
1-dimethoxyphosphorylbutan-1-one
CID 15685100
sodium methyl octadecanoyl phosphate
CID 172713208
(18-oxo-18-phosphonooctadecanoyl)phosphonic acid
CID 19008747
1-dimethoxyphosphorylbut-3-en-1-one
CID 87462623
sodium [methoxy(oxido)phosphinothioyl] dodecanoate
CID 175136514
sodium hydroxy-(4-methoxy-4-oxobutanoyl)phosphinate
CID 88728962

Frequently Asked Questions

What is the IUPAC name of disodium;1-dimethoxyphosphoryl-20-phosphonatoicosane-1,20-dione?
The IUPAC name of disodium;1-dimethoxyphosphoryl-20-phosphonatoicosane-1,20-dione (CID 19008783) is disodium;1-dimethoxyphosphoryl-20-phosphonatoicosane-1,20-dione.
What is the SMILES notation for disodium;1-dimethoxyphosphoryl-20-phosphonatoicosane-1,20-dione?
The canonical SMILES for disodium;1-dimethoxyphosphoryl-20-phosphonatoicosane-1,20-dione is COP(=O)(OC)C(=O)CCCCCCCCCCCCCCCCCCC(=O)P(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;1-dimethoxyphosphoryl-20-phosphonatoicosane-1,20-dione?
The InChIKey is DHNONJYRQBKJQO-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H44O8P2.2Na/c1-29-32(28,30-2)22(24)20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21(23)31(25,26)27;;/h3-20H2,1-2H3,(H2,25,26,27);;/q;2*+1/p-2.
What are the key properties of disodium;1-dimethoxyphosphoryl-20-phosphonatoicosane-1,20-dione?
disodium;1-dimethoxyphosphoryl-20-phosphonatoicosane-1,20-dione has a molecular weight of 542.50 g/mol, XLogP of -0.53, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;1-dimethoxyphosphoryl-20-phosphonatoicosane-1,20-dione is sourced from PubChem (CID 19008783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).