dioxido(oxo)phosphanium;(2S)-2-methylpiperazine-1,4-diium;hydrate

C5H16N2O4P+ — CID 139040497

IUPACdioxido(oxo)phosphanium;(2S)-2-methylpiperazine-1,4-diium;hydrate
SMILESC[C@H]1C[NH2+]CC[NH2+]1.O.O=[P+]([O-])[O-]
InChIInChI=1S/C5H12N2.HO3P.H2O/c1-5-4-6-2-3-7-5;1-4(2)3;/h5-7H,2-4H2,1H3;(H,1,2,3);1H2/p+1/t5-;;/m0../s1
InChIKeyNXINRVJKWQFWIK-XRIGFGBMSA-O
MW199.17 g/mol
LogP-4.95
Rot. Bonds

About dioxido(oxo)phosphanium;(2S)-2-methylpiperazine-1,4-diium;hydrate

dioxido(oxo)phosphanium;(2S)-2-methylpiperazine-1,4-diium;hydrate (PubChem CID 139040497) has the molecular formula C5H16N2O4P+ and a molecular weight of 199.17 g/mol. Its IUPAC name is dioxido(oxo)phosphanium;(2S)-2-methylpiperazine-1,4-diium;hydrate.

Molecular Properties

Compound Namedioxido(oxo)phosphanium;(2S)-2-methylpiperazine-1,4-diium;hydrate
PubChem CID139040497
Molecular FormulaC5H16N2O4P+
Molecular Weight199.17 g/mol
Exact Mass199.08
IUPAC Namedioxido(oxo)phosphanium;(2S)-2-methylpiperazine-1,4-diium;hydrate
SMILESC[C@H]1C[NH2+]CC[NH2+]1.O.O=[P+]([O-])[O-]
InChIInChI=1S/C5H12N2.HO3P.H2O/c1-5-4-6-2-3-7-5;1-4(2)3;/h5-7H,2-4H2,1H3;(H,1,2,3);1H2/p+1/t5-;;/m0../s1
InChIKeyNXINRVJKWQFWIK-XRIGFGBMSA-O
XLogP-4.95
TPSA127.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 5-4.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dioxido(oxo)phosphanium;(2S)-2-methylpiperazine-1,4-diium;hydrate?
The IUPAC name of dioxido(oxo)phosphanium;(2S)-2-methylpiperazine-1,4-diium;hydrate (CID 139040497) is dioxido(oxo)phosphanium;(2S)-2-methylpiperazine-1,4-diium;hydrate.
What is the SMILES notation for dioxido(oxo)phosphanium;(2S)-2-methylpiperazine-1,4-diium;hydrate?
The canonical SMILES for dioxido(oxo)phosphanium;(2S)-2-methylpiperazine-1,4-diium;hydrate is C[C@H]1C[NH2+]CC[NH2+]1.O.O=[P+]([O-])[O-].
What is the InChIKey of dioxido(oxo)phosphanium;(2S)-2-methylpiperazine-1,4-diium;hydrate?
The InChIKey is NXINRVJKWQFWIK-XRIGFGBMSA-O. The full InChI is InChI=1S/C5H12N2.HO3P.H2O/c1-5-4-6-2-3-7-5;1-4(2)3;/h5-7H,2-4H2,1H3;(H,1,2,3);1H2/p+1/t5-;;/m0../s1.
What are the key properties of dioxido(oxo)phosphanium;(2S)-2-methylpiperazine-1,4-diium;hydrate?
dioxido(oxo)phosphanium;(2S)-2-methylpiperazine-1,4-diium;hydrate has a molecular weight of 199.17 g/mol, XLogP of -4.95, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dioxido(oxo)phosphanium;(2S)-2-methylpiperazine-1,4-diium;hydrate is sourced from PubChem (CID 139040497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).