sodium 6-[2-(dimethylamino)ethylcarbamoyl]-5-hydroxy-10-methoxybenzo[a]phenazine-9-carboxylate

C23H21N4NaO5 — CID 135413513

IUPACsodium 6-[2-(dimethylamino)ethylcarbamoyl]-5-hydroxy-10-methoxybenzo[a]phenazine-9-carboxylate
SMILESCOc1cc2nc3c(nc2cc1C(=O)[O-])c(C(=O)NCCN(C)C)c(O)c1ccccc13.[Na+]
InChIInChI=1S/C23H22N4O5.Na/c1-27(2)9-8-24-22(29)18-20-19(12-6-4-5-7-13(12)21(18)28)25-16-11-17(32-3)14(23(30)31)10-15(16)26-20;/h4-7,10-11,28H,8-9H2,1-3H3,(H,24,29)(H,30,31);/q;+1/p-1
InChIKeyGHPJVVCCBMRQAR-UHFFFAOYSA-M
MW456.43 g/mol
LogP-1.69
Rot. Bonds6

About sodium 6-[2-(dimethylamino)ethylcarbamoyl]-5-hydroxy-10-methoxybenzo[a]phenazine-9-carboxylate

sodium 6-[2-(dimethylamino)ethylcarbamoyl]-5-hydroxy-10-methoxybenzo[a]phenazine-9-carboxylate (PubChem CID 135413513) has the molecular formula C23H21N4NaO5 and a molecular weight of 456.43 g/mol. Its IUPAC name is sodium 6-[2-(dimethylamino)ethylcarbamoyl]-5-hydroxy-10-methoxybenzo[a]phenazine-9-carboxylate.

Molecular Properties

Compound Namesodium 6-[2-(dimethylamino)ethylcarbamoyl]-5-hydroxy-10-methoxybenzo[a]phenazine-9-carboxylate
PubChem CID135413513
Molecular FormulaC23H21N4NaO5
Molecular Weight456.43 g/mol
Exact Mass456.14
IUPAC Namesodium 6-[2-(dimethylamino)ethylcarbamoyl]-5-hydroxy-10-methoxybenzo[a]phenazine-9-carboxylate
SMILESCOc1cc2nc3c(nc2cc1C(=O)[O-])c(C(=O)NCCN(C)C)c(O)c1ccccc13.[Na+]
InChIInChI=1S/C23H22N4O5.Na/c1-27(2)9-8-24-22(29)18-20-19(12-6-4-5-7-13(12)21(18)28)25-16-11-17(32-3)14(23(30)31)10-15(16)26-20;/h4-7,10-11,28H,8-9H2,1-3H3,(H,24,29)(H,30,31);/q;+1/p-1
InChIKeyGHPJVVCCBMRQAR-UHFFFAOYSA-M
XLogP-1.69
TPSA127.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 5-1.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 6-[2-(dimethylamino)ethylcarbamoyl]-5-hydroxy-10-methoxybenzo[a]phenazine-9-carboxylate?
The IUPAC name of sodium 6-[2-(dimethylamino)ethylcarbamoyl]-5-hydroxy-10-methoxybenzo[a]phenazine-9-carboxylate (CID 135413513) is sodium 6-[2-(dimethylamino)ethylcarbamoyl]-5-hydroxy-10-methoxybenzo[a]phenazine-9-carboxylate.
What is the SMILES notation for sodium 6-[2-(dimethylamino)ethylcarbamoyl]-5-hydroxy-10-methoxybenzo[a]phenazine-9-carboxylate?
The canonical SMILES for sodium 6-[2-(dimethylamino)ethylcarbamoyl]-5-hydroxy-10-methoxybenzo[a]phenazine-9-carboxylate is COc1cc2nc3c(nc2cc1C(=O)[O-])c(C(=O)NCCN(C)C)c(O)c1ccccc13.[Na+].
What is the InChIKey of sodium 6-[2-(dimethylamino)ethylcarbamoyl]-5-hydroxy-10-methoxybenzo[a]phenazine-9-carboxylate?
The InChIKey is GHPJVVCCBMRQAR-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H22N4O5.Na/c1-27(2)9-8-24-22(29)18-20-19(12-6-4-5-7-13(12)21(18)28)25-16-11-17(32-3)14(23(30)31)10-15(16)26-20;/h4-7,10-11,28H,8-9H2,1-3H3,(H,24,29)(H,30,31);/q;+1/p-1.
What are the key properties of sodium 6-[2-(dimethylamino)ethylcarbamoyl]-5-hydroxy-10-methoxybenzo[a]phenazine-9-carboxylate?
sodium 6-[2-(dimethylamino)ethylcarbamoyl]-5-hydroxy-10-methoxybenzo[a]phenazine-9-carboxylate has a molecular weight of 456.43 g/mol, XLogP of -1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-[2-(dimethylamino)ethylcarbamoyl]-5-hydroxy-10-methoxybenzo[a]phenazine-9-carboxylate is sourced from PubChem (CID 135413513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).