bis(butanedioic acid);tetrakis(pyridine-2-carboxamide)

C32H36N8O12 — CID 139198132

IUPACbis(butanedioic acid);tetrakis(pyridine-2-carboxamide)
SMILESNC(=O)c1ccccn1.NC(=O)c1ccccn1.NC(=O)c1ccccn1.NC(=O)c1ccccn1.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O
InChIInChI=1S/4C6H6N2O.2C4H6O4/c4*7-6(9)5-3-1-2-4-8-5;2*5-3(6)1-2-4(7)8/h4*1-4H,(H2,7,9);2*1-2H2,(H,5,6)(H,7,8)
InChIKeyJBZNRIFMDVUSKT-UHFFFAOYSA-N
MW724.68 g/mol
LogP0.59
Rot. Bonds10

About bis(butanedioic acid);tetrakis(pyridine-2-carboxamide)

bis(butanedioic acid);tetrakis(pyridine-2-carboxamide) (PubChem CID 139198132) has the molecular formula C32H36N8O12 and a molecular weight of 724.68 g/mol. Its IUPAC name is bis(butanedioic acid);tetrakis(pyridine-2-carboxamide).

Molecular Properties

Compound Namebis(butanedioic acid);tetrakis(pyridine-2-carboxamide)
PubChem CID139198132
Molecular FormulaC32H36N8O12
Molecular Weight724.68 g/mol
Exact Mass724.25
IUPAC Namebis(butanedioic acid);tetrakis(pyridine-2-carboxamide)
SMILESNC(=O)c1ccccn1.NC(=O)c1ccccn1.NC(=O)c1ccccn1.NC(=O)c1ccccn1.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O
InChIInChI=1S/4C6H6N2O.2C4H6O4/c4*7-6(9)5-3-1-2-4-8-5;2*5-3(6)1-2-4(7)8/h4*1-4H,(H2,7,9);2*1-2H2,(H,5,6)(H,7,8)
InChIKeyJBZNRIFMDVUSKT-UHFFFAOYSA-N
XLogP0.59
TPSA373.12 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.68
LogP ≤ 50.59
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of bis(butanedioic acid);tetrakis(pyridine-2-carboxamide)?
The IUPAC name of bis(butanedioic acid);tetrakis(pyridine-2-carboxamide) (CID 139198132) is bis(butanedioic acid);tetrakis(pyridine-2-carboxamide).
What is the SMILES notation for bis(butanedioic acid);tetrakis(pyridine-2-carboxamide)?
The canonical SMILES for bis(butanedioic acid);tetrakis(pyridine-2-carboxamide) is NC(=O)c1ccccn1.NC(=O)c1ccccn1.NC(=O)c1ccccn1.NC(=O)c1ccccn1.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O.
What is the InChIKey of bis(butanedioic acid);tetrakis(pyridine-2-carboxamide)?
The InChIKey is JBZNRIFMDVUSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/4C6H6N2O.2C4H6O4/c4*7-6(9)5-3-1-2-4-8-5;2*5-3(6)1-2-4(7)8/h4*1-4H,(H2,7,9);2*1-2H2,(H,5,6)(H,7,8).
What are the key properties of bis(butanedioic acid);tetrakis(pyridine-2-carboxamide)?
bis(butanedioic acid);tetrakis(pyridine-2-carboxamide) has a molecular weight of 724.68 g/mol, XLogP of 0.59, 10 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(butanedioic acid);tetrakis(pyridine-2-carboxamide) is sourced from PubChem (CID 139198132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).