sodium 5-(6-amino-3-pyridinyl)benzo[h]isoquinoline-8-carboxylate

C19H12N3NaO2 — CID 155660291

IUPACsodium 5-(6-amino-3-pyridinyl)benzo[h]isoquinoline-8-carboxylate
SMILESNc1ccc(-c2cc3cc(C(=O)[O-])ccc3c3cnccc23)cn1.[Na+]
InChIInChI=1S/C19H13N3O2.Na/c20-18-4-2-12(9-22-18)16-8-13-7-11(19(23)24)1-3-14(13)17-10-21-6-5-15(16)17;/h1-10H,(H2,20,22)(H,23,24);/q;+1/p-1
InChIKeyYDHHAHBDZWAHAH-UHFFFAOYSA-M
MW337.31 g/mol
LogP-0.60
Rot. Bonds2

About sodium 5-(6-amino-3-pyridinyl)benzo[h]isoquinoline-8-carboxylate

sodium 5-(6-amino-3-pyridinyl)benzo[h]isoquinoline-8-carboxylate (PubChem CID 155660291) has the molecular formula C19H12N3NaO2 and a molecular weight of 337.31 g/mol. Its IUPAC name is sodium 5-(6-amino-3-pyridinyl)benzo[h]isoquinoline-8-carboxylate.

Molecular Properties

Compound Namesodium 5-(6-amino-3-pyridinyl)benzo[h]isoquinoline-8-carboxylate
PubChem CID155660291
Molecular FormulaC19H12N3NaO2
Molecular Weight337.31 g/mol
Exact Mass337.08
IUPAC Namesodium 5-(6-amino-3-pyridinyl)benzo[h]isoquinoline-8-carboxylate
SMILESNc1ccc(-c2cc3cc(C(=O)[O-])ccc3c3cnccc23)cn1.[Na+]
InChIInChI=1S/C19H13N3O2.Na/c20-18-4-2-12(9-22-18)16-8-13-7-11(19(23)24)1-3-14(13)17-10-21-6-5-15(16)17;/h1-10H,(H2,20,22)(H,23,24);/q;+1/p-1
InChIKeyYDHHAHBDZWAHAH-UHFFFAOYSA-M
XLogP-0.60
TPSA91.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 5-(6-amino-3-pyridinyl)benzo[h]isoquinoline-8-carboxylate?
The IUPAC name of sodium 5-(6-amino-3-pyridinyl)benzo[h]isoquinoline-8-carboxylate (CID 155660291) is sodium 5-(6-amino-3-pyridinyl)benzo[h]isoquinoline-8-carboxylate.
What is the SMILES notation for sodium 5-(6-amino-3-pyridinyl)benzo[h]isoquinoline-8-carboxylate?
The canonical SMILES for sodium 5-(6-amino-3-pyridinyl)benzo[h]isoquinoline-8-carboxylate is Nc1ccc(-c2cc3cc(C(=O)[O-])ccc3c3cnccc23)cn1.[Na+].
What is the InChIKey of sodium 5-(6-amino-3-pyridinyl)benzo[h]isoquinoline-8-carboxylate?
The InChIKey is YDHHAHBDZWAHAH-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H13N3O2.Na/c20-18-4-2-12(9-22-18)16-8-13-7-11(19(23)24)1-3-14(13)17-10-21-6-5-15(16)17;/h1-10H,(H2,20,22)(H,23,24);/q;+1/p-1.
What are the key properties of sodium 5-(6-amino-3-pyridinyl)benzo[h]isoquinoline-8-carboxylate?
sodium 5-(6-amino-3-pyridinyl)benzo[h]isoquinoline-8-carboxylate has a molecular weight of 337.31 g/mol, XLogP of -0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-(6-amino-3-pyridinyl)benzo[h]isoquinoline-8-carboxylate is sourced from PubChem (CID 155660291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).