barium(2+);3,22-dioxa-12,13-diazabicyclo[22.4.0]octacosa-1(28),12,24,26-tetraene-2,23-dione;hydride

C24H38BaN2O4 — CID 174666774

IUPACbarium(2+);3,22-dioxa-12,13-diazabicyclo[22.4.0]octacosa-1(28),12,24,26-tetraene-2,23-dione;hydride
SMILESO=C1OCCCCCCCC/N=N/CCCCCCCCOC(=O)c2ccccc21.[Ba+2].[H-].[H-]
InChIInChI=1S/C24H36N2O4.Ba.2H/c27-23-21-15-9-10-16-22(21)24(28)30-20-14-8-4-2-6-12-18-26-25-17-11-5-1-3-7-13-19-29-23;;;/h9-10,15-16H,1-8,11-14,17-20H2;;;/q;+2;2*-1/b26-25+;;;
InChIKeyILZGMEXWMGFMRN-ZESDBUACSA-N
MW555.91 g/mol
LogP5.99
Rot. Bonds

About barium(2+);3,22-dioxa-12,13-diazabicyclo[22.4.0]octacosa-1(28),12,24,26-tetraene-2,23-dione;hydride

barium(2+);3,22-dioxa-12,13-diazabicyclo[22.4.0]octacosa-1(28),12,24,26-tetraene-2,23-dione;hydride (PubChem CID 174666774) has the molecular formula C24H38BaN2O4 and a molecular weight of 555.91 g/mol. Its IUPAC name is barium(2+);3,22-dioxa-12,13-diazabicyclo[22.4.0]octacosa-1(28),12,24,26-tetraene-2,23-dione;hydride.

Molecular Properties

Compound Namebarium(2+);3,22-dioxa-12,13-diazabicyclo[22.4.0]octacosa-1(28),12,24,26-tetraene-2,23-dione;hydride
PubChem CID174666774
Molecular FormulaC24H38BaN2O4
Molecular Weight555.91 g/mol
Exact Mass556.19
IUPAC Namebarium(2+);3,22-dioxa-12,13-diazabicyclo[22.4.0]octacosa-1(28),12,24,26-tetraene-2,23-dione;hydride
SMILESO=C1OCCCCCCCC/N=N/CCCCCCCCOC(=O)c2ccccc21.[Ba+2].[H-].[H-]
InChIInChI=1S/C24H36N2O4.Ba.2H/c27-23-21-15-9-10-16-22(21)24(28)30-20-14-8-4-2-6-12-18-26-25-17-11-5-1-3-7-13-19-29-23;;;/h9-10,15-16H,1-8,11-14,17-20H2;;;/q;+2;2*-1/b26-25+;;;
InChIKeyILZGMEXWMGFMRN-ZESDBUACSA-N
XLogP5.99
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.91
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of barium(2+);3,22-dioxa-12,13-diazabicyclo[22.4.0]octacosa-1(28),12,24,26-tetraene-2,23-dione;hydride?
The IUPAC name of barium(2+);3,22-dioxa-12,13-diazabicyclo[22.4.0]octacosa-1(28),12,24,26-tetraene-2,23-dione;hydride (CID 174666774) is barium(2+);3,22-dioxa-12,13-diazabicyclo[22.4.0]octacosa-1(28),12,24,26-tetraene-2,23-dione;hydride.
What is the SMILES notation for barium(2+);3,22-dioxa-12,13-diazabicyclo[22.4.0]octacosa-1(28),12,24,26-tetraene-2,23-dione;hydride?
The canonical SMILES for barium(2+);3,22-dioxa-12,13-diazabicyclo[22.4.0]octacosa-1(28),12,24,26-tetraene-2,23-dione;hydride is O=C1OCCCCCCCC/N=N/CCCCCCCCOC(=O)c2ccccc21.[Ba+2].[H-].[H-].
What is the InChIKey of barium(2+);3,22-dioxa-12,13-diazabicyclo[22.4.0]octacosa-1(28),12,24,26-tetraene-2,23-dione;hydride?
The InChIKey is ILZGMEXWMGFMRN-ZESDBUACSA-N. The full InChI is InChI=1S/C24H36N2O4.Ba.2H/c27-23-21-15-9-10-16-22(21)24(28)30-20-14-8-4-2-6-12-18-26-25-17-11-5-1-3-7-13-19-29-23;;;/h9-10,15-16H,1-8,11-14,17-20H2;;;/q;+2;2*-1/b26-25+;;;.
What are the key properties of barium(2+);3,22-dioxa-12,13-diazabicyclo[22.4.0]octacosa-1(28),12,24,26-tetraene-2,23-dione;hydride?
barium(2+);3,22-dioxa-12,13-diazabicyclo[22.4.0]octacosa-1(28),12,24,26-tetraene-2,23-dione;hydride has a molecular weight of 555.91 g/mol, XLogP of 5.99, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);3,22-dioxa-12,13-diazabicyclo[22.4.0]octacosa-1(28),12,24,26-tetraene-2,23-dione;hydride is sourced from PubChem (CID 174666774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).