octakis(pyridine-4-carboxamide);octahydrate

C48H64N16O16 — CID 139144309

IUPACoctakis(pyridine-4-carboxamide);octahydrate
SMILESNC(=O)c1ccncc1.NC(=O)c1ccncc1.NC(=O)c1ccncc1.NC(=O)c1ccncc1.NC(=O)c1ccncc1.NC(=O)c1ccncc1.NC(=O)c1ccncc1.NC(=O)c1ccncc1.O.O.O.O.O.O.O.O
InChIInChI=1S/8C6H6N2O.8H2O/c8*7-6(9)5-1-3-8-4-2-5;;;;;;;;/h8*1-4H,(H2,7,9);8*1H2
InChIKeyZMVBBJUNVWUNGB-UHFFFAOYSA-N
MW1121.14 g/mol
LogP-5.15
Rot. Bonds8

About octakis(pyridine-4-carboxamide);octahydrate

octakis(pyridine-4-carboxamide);octahydrate (PubChem CID 139144309) has the molecular formula C48H64N16O16 and a molecular weight of 1121.14 g/mol. Its IUPAC name is octakis(pyridine-4-carboxamide);octahydrate.

Molecular Properties

Compound Nameoctakis(pyridine-4-carboxamide);octahydrate
PubChem CID139144309
Molecular FormulaC48H64N16O16
Molecular Weight1121.14 g/mol
Exact Mass1120.47
IUPAC Nameoctakis(pyridine-4-carboxamide);octahydrate
SMILESNC(=O)c1ccncc1.NC(=O)c1ccncc1.NC(=O)c1ccncc1.NC(=O)c1ccncc1.NC(=O)c1ccncc1.NC(=O)c1ccncc1.NC(=O)c1ccncc1.NC(=O)c1ccncc1.O.O.O.O.O.O.O.O
InChIInChI=1S/8C6H6N2O.8H2O/c8*7-6(9)5-1-3-8-4-2-5;;;;;;;;/h8*1-4H,(H2,7,9);8*1H2
InChIKeyZMVBBJUNVWUNGB-UHFFFAOYSA-N
XLogP-5.15
TPSA699.84 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001121.14
LogP ≤ 5-5.15
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of octakis(pyridine-4-carboxamide);octahydrate?
The IUPAC name of octakis(pyridine-4-carboxamide);octahydrate (CID 139144309) is octakis(pyridine-4-carboxamide);octahydrate.
What is the SMILES notation for octakis(pyridine-4-carboxamide);octahydrate?
The canonical SMILES for octakis(pyridine-4-carboxamide);octahydrate is NC(=O)c1ccncc1.NC(=O)c1ccncc1.NC(=O)c1ccncc1.NC(=O)c1ccncc1.NC(=O)c1ccncc1.NC(=O)c1ccncc1.NC(=O)c1ccncc1.NC(=O)c1ccncc1.O.O.O.O.O.O.O.O.
What is the InChIKey of octakis(pyridine-4-carboxamide);octahydrate?
The InChIKey is ZMVBBJUNVWUNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/8C6H6N2O.8H2O/c8*7-6(9)5-1-3-8-4-2-5;;;;;;;;/h8*1-4H,(H2,7,9);8*1H2.
What are the key properties of octakis(pyridine-4-carboxamide);octahydrate?
octakis(pyridine-4-carboxamide);octahydrate has a molecular weight of 1121.14 g/mol, XLogP of -5.15, 8 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for octakis(pyridine-4-carboxamide);octahydrate is sourced from PubChem (CID 139144309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).