[hydroxy(methoxy)phosphoryl] methyl hydrogen phosphate;[methoxy(oxido)phosphoryl] methyl phosphate;piperazine;piperazine-1,4-diium

C12H36N4O14P4 — CID 159186058

IUPAC[hydroxy(methoxy)phosphoryl] methyl hydrogen phosphate;[methoxy(oxido)phosphoryl] methyl phosphate;piperazine;piperazine-1,4-diium
SMILESC1CNCCN1.C1C[NH2+]CC[NH2+]1.COP(=O)(O)OP(=O)(O)OC.COP(=O)([O-])OP(=O)([O-])OC
InChIInChI=1S/2C4H10N2.2C2H8O7P2/c2*1-2-6-4-3-5-1;2*1-7-10(3,4)9-11(5,6)8-2/h2*5-6H,1-4H2;2*1-2H3,(H,3,4)(H,5,6)
InChIKeyYCDMBSJIXBBWRS-UHFFFAOYSA-N
MW584.33 g/mol
LogP-3.96
Rot. Bonds8

About [hydroxy(methoxy)phosphoryl] methyl hydrogen phosphate;[methoxy(oxido)phosphoryl] methyl phosphate;piperazine;piperazine-1,4-diium

[hydroxy(methoxy)phosphoryl] methyl hydrogen phosphate;[methoxy(oxido)phosphoryl] methyl phosphate;piperazine;piperazine-1,4-diium (PubChem CID 159186058) has the molecular formula C12H36N4O14P4 and a molecular weight of 584.33 g/mol. Its IUPAC name is [hydroxy(methoxy)phosphoryl] methyl hydrogen phosphate;[methoxy(oxido)phosphoryl] methyl phosphate;piperazine;piperazine-1,4-diium.

Molecular Properties

Compound Name[hydroxy(methoxy)phosphoryl] methyl hydrogen phosphate;[methoxy(oxido)phosphoryl] methyl phosphate;piperazine;piperazine-1,4-diium
PubChem CID159186058
Molecular FormulaC12H36N4O14P4
Molecular Weight584.33 g/mol
Exact Mass584.12
IUPAC Name[hydroxy(methoxy)phosphoryl] methyl hydrogen phosphate;[methoxy(oxido)phosphoryl] methyl phosphate;piperazine;piperazine-1,4-diium
SMILESC1CNCCN1.C1C[NH2+]CC[NH2+]1.COP(=O)(O)OP(=O)(O)OC.COP(=O)([O-])OP(=O)([O-])OC
InChIInChI=1S/2C4H10N2.2C2H8O7P2/c2*1-2-6-4-3-5-1;2*1-7-10(3,4)9-11(5,6)8-2/h2*5-6H,1-4H2;2*1-2H3,(H,3,4)(H,5,6)
InChIKeyYCDMBSJIXBBWRS-UHFFFAOYSA-N
XLogP-3.96
TPSA267.52 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500584.33
LogP ≤ 5-3.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

azane;methyl phosphono hydrogen phosphate
CID 175124465
hydroxy-[2-[hydroxy(oxido)phosphoryl]ethyl]phosphinate;piperazine-1,4-diium
CID 139063738
azane;[hydroxy(methoxy)phosphoryl] dimethyl phosphate
CID 174777676
diethyl hydrogen phosphate;piperazine
CID 175366394
tris(dimethyl hydrogen phosphate);titanium
CID 131876605
phosphanium dimethyl phosphate
CID 118555188
barium(2+);bis(dimethyl phosphate)
CID 3835926
dimethyl hydrogen phosphate;methane
CID 88807117
dimethyl hydrogen phosphate;heptahydrate
CID 175149976
[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxy-N-methylphosphonamidic acid
CID 129308435
dimethoxyphosphoryl [hydroxy(methoxy)phosphoryl] methyl phosphate
CID 155442140
aminophosphonic acid;piperazine
CID 175475544

Frequently Asked Questions

What is the IUPAC name of [hydroxy(methoxy)phosphoryl] methyl hydrogen phosphate;[methoxy(oxido)phosphoryl] methyl phosphate;piperazine;piperazine-1,4-diium?
The IUPAC name of [hydroxy(methoxy)phosphoryl] methyl hydrogen phosphate;[methoxy(oxido)phosphoryl] methyl phosphate;piperazine;piperazine-1,4-diium (CID 159186058) is [hydroxy(methoxy)phosphoryl] methyl hydrogen phosphate;[methoxy(oxido)phosphoryl] methyl phosphate;piperazine;piperazine-1,4-diium.
What is the SMILES notation for [hydroxy(methoxy)phosphoryl] methyl hydrogen phosphate;[methoxy(oxido)phosphoryl] methyl phosphate;piperazine;piperazine-1,4-diium?
The canonical SMILES for [hydroxy(methoxy)phosphoryl] methyl hydrogen phosphate;[methoxy(oxido)phosphoryl] methyl phosphate;piperazine;piperazine-1,4-diium is C1CNCCN1.C1C[NH2+]CC[NH2+]1.COP(=O)(O)OP(=O)(O)OC.COP(=O)([O-])OP(=O)([O-])OC.
What is the InChIKey of [hydroxy(methoxy)phosphoryl] methyl hydrogen phosphate;[methoxy(oxido)phosphoryl] methyl phosphate;piperazine;piperazine-1,4-diium?
The InChIKey is YCDMBSJIXBBWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H10N2.2C2H8O7P2/c2*1-2-6-4-3-5-1;2*1-7-10(3,4)9-11(5,6)8-2/h2*5-6H,1-4H2;2*1-2H3,(H,3,4)(H,5,6).
What are the key properties of [hydroxy(methoxy)phosphoryl] methyl hydrogen phosphate;[methoxy(oxido)phosphoryl] methyl phosphate;piperazine;piperazine-1,4-diium?
[hydroxy(methoxy)phosphoryl] methyl hydrogen phosphate;[methoxy(oxido)phosphoryl] methyl phosphate;piperazine;piperazine-1,4-diium has a molecular weight of 584.33 g/mol, XLogP of -3.96, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy(methoxy)phosphoryl] methyl hydrogen phosphate;[methoxy(oxido)phosphoryl] methyl phosphate;piperazine;piperazine-1,4-diium is sourced from PubChem (CID 159186058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).