methanol;bis(methoxy(dipyridin-2-yl)methanol);bis(oxygen(2-));bis(vanadium(4+));disulfate

C26H32N4O16S2V2 — CID 139158823

IUPACmethanol;bis(methoxy(dipyridin-2-yl)methanol);bis(oxygen(2-));bis(vanadium(4+));disulfate
SMILESCO.CO.COC(O)(c1ccccn1)c1ccccn1.COC(O)(c1ccccn1)c1ccccn1.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[O-2].[O-2].[V+4].[V+4]
InChIInChI=1S/2C12H12N2O2.2CH4O.2H2O4S.2O.2V/c2*1-16-12(15,10-6-2-4-8-13-10)11-7-3-5-9-14-11;2*1-2;2*1-5(2,3)4;;;;/h2*2-9,15H,1H3;2*2H,1H3;2*(H2,1,2,3,4);;;;/q;;;;;;2*-2;2*+4/p-4
InChIKeyHAHFARNOSCEGBB-UHFFFAOYSA-J
MW822.58 g/mol
LogP-1.07
Rot. Bonds6

About methanol;bis(methoxy(dipyridin-2-yl)methanol);bis(oxygen(2-));bis(vanadium(4+));disulfate

methanol;bis(methoxy(dipyridin-2-yl)methanol);bis(oxygen(2-));bis(vanadium(4+));disulfate (PubChem CID 139158823) has the molecular formula C26H32N4O16S2V2 and a molecular weight of 822.58 g/mol. Its IUPAC name is methanol;bis(methoxy(dipyridin-2-yl)methanol);bis(oxygen(2-));bis(vanadium(4+));disulfate.

Molecular Properties

Compound Namemethanol;bis(methoxy(dipyridin-2-yl)methanol);bis(oxygen(2-));bis(vanadium(4+));disulfate
PubChem CID139158823
Molecular FormulaC26H32N4O16S2V2
Molecular Weight822.58 g/mol
Exact Mass822.01
IUPAC Namemethanol;bis(methoxy(dipyridin-2-yl)methanol);bis(oxygen(2-));bis(vanadium(4+));disulfate
SMILESCO.CO.COC(O)(c1ccccn1)c1ccccn1.COC(O)(c1ccccn1)c1ccccn1.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[O-2].[O-2].[V+4].[V+4]
InChIInChI=1S/2C12H12N2O2.2CH4O.2H2O4S.2O.2V/c2*1-16-12(15,10-6-2-4-8-13-10)11-7-3-5-9-14-11;2*1-2;2*1-5(2,3)4;;;;/h2*2-9,15H,1H3;2*2H,1H3;2*(H2,1,2,3,4);;;;/q;;;;;;2*-2;2*+4/p-4
InChIKeyHAHFARNOSCEGBB-UHFFFAOYSA-J
XLogP-1.07
TPSA368.46 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.58
LogP ≤ 5-1.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanol;bis(methoxy(dipyridin-2-yl)methanol);bis(oxygen(2-));bis(vanadium(4+));disulfate?
The IUPAC name of methanol;bis(methoxy(dipyridin-2-yl)methanol);bis(oxygen(2-));bis(vanadium(4+));disulfate (CID 139158823) is methanol;bis(methoxy(dipyridin-2-yl)methanol);bis(oxygen(2-));bis(vanadium(4+));disulfate.
What is the SMILES notation for methanol;bis(methoxy(dipyridin-2-yl)methanol);bis(oxygen(2-));bis(vanadium(4+));disulfate?
The canonical SMILES for methanol;bis(methoxy(dipyridin-2-yl)methanol);bis(oxygen(2-));bis(vanadium(4+));disulfate is CO.CO.COC(O)(c1ccccn1)c1ccccn1.COC(O)(c1ccccn1)c1ccccn1.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[O-2].[O-2].[V+4].[V+4].
What is the InChIKey of methanol;bis(methoxy(dipyridin-2-yl)methanol);bis(oxygen(2-));bis(vanadium(4+));disulfate?
The InChIKey is HAHFARNOSCEGBB-UHFFFAOYSA-J. The full InChI is InChI=1S/2C12H12N2O2.2CH4O.2H2O4S.2O.2V/c2*1-16-12(15,10-6-2-4-8-13-10)11-7-3-5-9-14-11;2*1-2;2*1-5(2,3)4;;;;/h2*2-9,15H,1H3;2*2H,1H3;2*(H2,1,2,3,4);;;;/q;;;;;;2*-2;2*+4/p-4.
What are the key properties of methanol;bis(methoxy(dipyridin-2-yl)methanol);bis(oxygen(2-));bis(vanadium(4+));disulfate?
methanol;bis(methoxy(dipyridin-2-yl)methanol);bis(oxygen(2-));bis(vanadium(4+));disulfate has a molecular weight of 822.58 g/mol, XLogP of -1.07, 6 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;bis(methoxy(dipyridin-2-yl)methanol);bis(oxygen(2-));bis(vanadium(4+));disulfate is sourced from PubChem (CID 139158823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).