bis(dihydrogen phosphate);1-methylpiperazine-1,4-diium

C5H18N2O8P2 — CID 139062033

IUPACbis(dihydrogen phosphate);1-methylpiperazine-1,4-diium
SMILESC[NH+]1CC[NH2+]CC1.O=P([O-])(O)O.O=P([O-])(O)O
InChIInChI=1S/C5H12N2.2H3O4P/c1-7-4-2-6-3-5-7;2*1-5(2,3)4/h6H,2-5H2,1H3;2*(H3,1,2,3,4)
InChIKeyWRGRTUZVGUDTCN-UHFFFAOYSA-N
MW296.15 g/mol
LogP-6.04
Rot. Bonds

About bis(dihydrogen phosphate);1-methylpiperazine-1,4-diium

bis(dihydrogen phosphate);1-methylpiperazine-1,4-diium (PubChem CID 139062033) has the molecular formula C5H18N2O8P2 and a molecular weight of 296.15 g/mol. Its IUPAC name is bis(dihydrogen phosphate);1-methylpiperazine-1,4-diium.

Molecular Properties

Compound Namebis(dihydrogen phosphate);1-methylpiperazine-1,4-diium
PubChem CID139062033
Molecular FormulaC5H18N2O8P2
Molecular Weight296.15 g/mol
Exact Mass296.05
IUPAC Namebis(dihydrogen phosphate);1-methylpiperazine-1,4-diium
SMILESC[NH+]1CC[NH2+]CC1.O=P([O-])(O)O.O=P([O-])(O)O
InChIInChI=1S/C5H12N2.2H3O4P/c1-7-4-2-6-3-5-7;2*1-5(2,3)4/h6H,2-5H2,1H3;2*(H3,1,2,3,4)
InChIKeyWRGRTUZVGUDTCN-UHFFFAOYSA-N
XLogP-6.04
TPSA182.23 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.15
LogP ≤ 5-6.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diphosphoric acid, compd. with piperazine (1:1)
CID 21989140
Piperazine, phosphate, hydrate (1:1:1)
CID 443965
Piperazine, phosphate (1:?)
CID 64733
Dihydrogen phosphate;piperazin-1-ium
CID 91980019
[(Piperazin-1-yl)methyl]phosphonic acid
CID 45099766
[({2-[(Phosphonomethyl)amino]ethyl}azanediyl)bis(methylene)]bis(phosphonic acid)
CID 13908204
1-Methylpiperazine;phosphoric acid
CID 71361246
Hydrogen phosphate;hydron;piperazine
CID 173559192
Piperazinium trihydrogen 1-hydroxyethane-1,1-diphosphonate
CID 129763843
N,N,N',N'-Tetramethylethylenediammonium Dihydrogendiphosphate Dihydrate
CID 139055132
Piperazine-ethane-1,2-diphosphonic acid (1/1)
CID 139063738
2-[Bis(2-azaniumylethyl)amino]ethylazanium;dihydrogen phosphate;hydrogen phosphate
CID 139067237

Frequently Asked Questions

What is the IUPAC name of bis(dihydrogen phosphate);1-methylpiperazine-1,4-diium?
The IUPAC name of bis(dihydrogen phosphate);1-methylpiperazine-1,4-diium (CID 139062033) is bis(dihydrogen phosphate);1-methylpiperazine-1,4-diium.
What is the SMILES notation for bis(dihydrogen phosphate);1-methylpiperazine-1,4-diium?
The canonical SMILES for bis(dihydrogen phosphate);1-methylpiperazine-1,4-diium is C[NH+]1CC[NH2+]CC1.O=P([O-])(O)O.O=P([O-])(O)O.
What is the InChIKey of bis(dihydrogen phosphate);1-methylpiperazine-1,4-diium?
The InChIKey is WRGRTUZVGUDTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2.2H3O4P/c1-7-4-2-6-3-5-7;2*1-5(2,3)4/h6H,2-5H2,1H3;2*(H3,1,2,3,4).
What are the key properties of bis(dihydrogen phosphate);1-methylpiperazine-1,4-diium?
bis(dihydrogen phosphate);1-methylpiperazine-1,4-diium has a molecular weight of 296.15 g/mol, XLogP of -6.04, 0 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dihydrogen phosphate);1-methylpiperazine-1,4-diium is sourced from PubChem (CID 139062033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).