bis(hexanedioic acid);bis(pyridine-3-carboxamide)

C24H32N4O10 — CID 139194234

IUPACbis(hexanedioic acid);bis(pyridine-3-carboxamide)
SMILESNC(=O)c1cccnc1.NC(=O)c1cccnc1.O=C(O)CCCCC(=O)O.O=C(O)CCCCC(=O)O
InChIInChI=1S/2C6H6N2O.2C6H10O4/c2*7-6(9)5-2-1-3-8-4-5;2*7-5(8)3-1-2-4-6(9)10/h2*1-4H,(H2,7,9);2*1-4H2,(H,7,8)(H,9,10)
InChIKeyAIXCTRPTIROYTG-UHFFFAOYSA-N
MW536.54 g/mol
LogP1.79
Rot. Bonds12

About bis(hexanedioic acid);bis(pyridine-3-carboxamide)

bis(hexanedioic acid);bis(pyridine-3-carboxamide) (PubChem CID 139194234) has the molecular formula C24H32N4O10 and a molecular weight of 536.54 g/mol. Its IUPAC name is bis(hexanedioic acid);bis(pyridine-3-carboxamide).

Molecular Properties

Compound Namebis(hexanedioic acid);bis(pyridine-3-carboxamide)
PubChem CID139194234
Molecular FormulaC24H32N4O10
Molecular Weight536.54 g/mol
Exact Mass536.21
IUPAC Namebis(hexanedioic acid);bis(pyridine-3-carboxamide)
SMILESNC(=O)c1cccnc1.NC(=O)c1cccnc1.O=C(O)CCCCC(=O)O.O=C(O)CCCCC(=O)O
InChIInChI=1S/2C6H6N2O.2C6H10O4/c2*7-6(9)5-2-1-3-8-4-5;2*7-5(8)3-1-2-4-6(9)10/h2*1-4H,(H2,7,9);2*1-4H2,(H,7,8)(H,9,10)
InChIKeyAIXCTRPTIROYTG-UHFFFAOYSA-N
XLogP1.79
TPSA261.16 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.54
LogP ≤ 51.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(hexanedioic acid);bis(pyridine-3-carboxamide)?
The IUPAC name of bis(hexanedioic acid);bis(pyridine-3-carboxamide) (CID 139194234) is bis(hexanedioic acid);bis(pyridine-3-carboxamide).
What is the SMILES notation for bis(hexanedioic acid);bis(pyridine-3-carboxamide)?
The canonical SMILES for bis(hexanedioic acid);bis(pyridine-3-carboxamide) is NC(=O)c1cccnc1.NC(=O)c1cccnc1.O=C(O)CCCCC(=O)O.O=C(O)CCCCC(=O)O.
What is the InChIKey of bis(hexanedioic acid);bis(pyridine-3-carboxamide)?
The InChIKey is AIXCTRPTIROYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H6N2O.2C6H10O4/c2*7-6(9)5-2-1-3-8-4-5;2*7-5(8)3-1-2-4-6(9)10/h2*1-4H,(H2,7,9);2*1-4H2,(H,7,8)(H,9,10).
What are the key properties of bis(hexanedioic acid);bis(pyridine-3-carboxamide)?
bis(hexanedioic acid);bis(pyridine-3-carboxamide) has a molecular weight of 536.54 g/mol, XLogP of 1.79, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(hexanedioic acid);bis(pyridine-3-carboxamide) is sourced from PubChem (CID 139194234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).