sodium;dihydrogen phosphate;heptyl dihydrogen phosphate

C7H19NaO8P2 — CID 172707901

IUPACsodium;dihydrogen phosphate;heptyl dihydrogen phosphate
SMILESCCCCCCCOP(=O)(O)O.O=P([O-])(O)O.[Na+]
InChIInChI=1S/C7H17O4P.Na.H3O4P/c1-2-3-4-5-6-7-11-12(8,9)10;;1-5(2,3)4/h2-7H2,1H3,(H2,8,9,10);;(H3,1,2,3,4)/q;+1;/p-1
InChIKeyDVRVCSHHLIRRMK-UHFFFAOYSA-M
MW316.16 g/mol
LogP-2.49
Rot. Bonds7

About sodium;dihydrogen phosphate;heptyl dihydrogen phosphate

sodium;dihydrogen phosphate;heptyl dihydrogen phosphate (PubChem CID 172707901) has the molecular formula C7H19NaO8P2 and a molecular weight of 316.16 g/mol. Its IUPAC name is sodium;dihydrogen phosphate;heptyl dihydrogen phosphate.

Molecular Properties

Compound Namesodium;dihydrogen phosphate;heptyl dihydrogen phosphate
PubChem CID172707901
Molecular FormulaC7H19NaO8P2
Molecular Weight316.16 g/mol
Exact Mass316.05
IUPAC Namesodium;dihydrogen phosphate;heptyl dihydrogen phosphate
SMILESCCCCCCCOP(=O)(O)O.O=P([O-])(O)O.[Na+]
InChIInChI=1S/C7H17O4P.Na.H3O4P/c1-2-3-4-5-6-7-11-12(8,9)10;;1-5(2,3)4/h2-7H2,1H3,(H2,8,9,10);;(H3,1,2,3,4)/q;+1;/p-1
InChIKeyDVRVCSHHLIRRMK-UHFFFAOYSA-M
XLogP-2.49
TPSA147.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.16
LogP ≤ 5-2.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

sodium;hydride;tetradecyl dihydrogen phosphate
CID 173022959
octatriacontyl dihydrogen phosphate
CID 140979287
heptyl dihydrogen phosphate;octyl dihydrogen phosphate
CID 160757103
pentatriacontyl dihydrogen phosphate
CID 164897229
hexadecyl dihydrogen phosphate;tetradecyl dihydrogen phosphate
CID 159430233
hexyl dihydrogen phosphate;neodymium
CID 174801976
iron;octadecyl dihydrogen phosphate
CID 175059517
CID 170842594
CID 170842594
azane;octadecyl dihydrogen phosphate
CID 87905459
dodecyl dihydrogen phosphate;indigane
CID 173026750
CID 170843971
CID 170843971
alumane;tridecyl dihydrogen phosphate
CID 173322009

Frequently Asked Questions

What is the IUPAC name of sodium;dihydrogen phosphate;heptyl dihydrogen phosphate?
The IUPAC name of sodium;dihydrogen phosphate;heptyl dihydrogen phosphate (CID 172707901) is sodium;dihydrogen phosphate;heptyl dihydrogen phosphate.
What is the SMILES notation for sodium;dihydrogen phosphate;heptyl dihydrogen phosphate?
The canonical SMILES for sodium;dihydrogen phosphate;heptyl dihydrogen phosphate is CCCCCCCOP(=O)(O)O.O=P([O-])(O)O.[Na+].
What is the InChIKey of sodium;dihydrogen phosphate;heptyl dihydrogen phosphate?
The InChIKey is DVRVCSHHLIRRMK-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H17O4P.Na.H3O4P/c1-2-3-4-5-6-7-11-12(8,9)10;;1-5(2,3)4/h2-7H2,1H3,(H2,8,9,10);;(H3,1,2,3,4)/q;+1;/p-1.
What are the key properties of sodium;dihydrogen phosphate;heptyl dihydrogen phosphate?
sodium;dihydrogen phosphate;heptyl dihydrogen phosphate has a molecular weight of 316.16 g/mol, XLogP of -2.49, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;dihydrogen phosphate;heptyl dihydrogen phosphate is sourced from PubChem (CID 172707901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).