sodium 6-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]hexanoate

C22H29N2NaO5 — CID 23672439

IUPACsodium 6-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]hexanoate
SMILESCOc1ccc(C2=NN(CCCCCC(=O)[O-])C(=O)C3CCCCC23)cc1OC.[Na+]
InChIInChI=1S/C22H30N2O5.Na/c1-28-18-12-11-15(14-19(18)29-2)21-16-8-5-6-9-17(16)22(27)24(23-21)13-7-3-4-10-20(25)26;/h11-12,14,16-17H,3-10,13H2,1-2H3,(H,25,26);/q;+1/p-1
InChIKeyXSZPCTDFVSXOEG-UHFFFAOYSA-M
MW424.47 g/mol
LogP-0.63
Rot. Bonds9

About sodium 6-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]hexanoate

sodium 6-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]hexanoate (PubChem CID 23672439) has the molecular formula C22H29N2NaO5 and a molecular weight of 424.47 g/mol. Its IUPAC name is sodium 6-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]hexanoate.

Molecular Properties

Compound Namesodium 6-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]hexanoate
PubChem CID23672439
Molecular FormulaC22H29N2NaO5
Molecular Weight424.47 g/mol
Exact Mass424.20
IUPAC Namesodium 6-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]hexanoate
SMILESCOc1ccc(C2=NN(CCCCCC(=O)[O-])C(=O)C3CCCCC23)cc1OC.[Na+]
InChIInChI=1S/C22H30N2O5.Na/c1-28-18-12-11-15(14-19(18)29-2)21-16-8-5-6-9-17(16)22(27)24(23-21)13-7-3-4-10-20(25)26;/h11-12,14,16-17H,3-10,13H2,1-2H3,(H,25,26);/q;+1/p-1
InChIKeyXSZPCTDFVSXOEG-UHFFFAOYSA-M
XLogP-0.63
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 5-0.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 sodium 6-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]hexanoate?
The IUPAC name of sodium 6-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]hexanoate (CID 23672439) is sodium 6-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]hexanoate.
What is the SMILES notation for sodium 6-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]hexanoate?
The canonical SMILES for sodium 6-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]hexanoate is COc1ccc(C2=NN(CCCCCC(=O)[O-])C(=O)C3CCCCC23)cc1OC.[Na+].
What is the InChIKey of sodium 6-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]hexanoate?
The InChIKey is XSZPCTDFVSXOEG-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H30N2O5.Na/c1-28-18-12-11-15(14-19(18)29-2)21-16-8-5-6-9-17(16)22(27)24(23-21)13-7-3-4-10-20(25)26;/h11-12,14,16-17H,3-10,13H2,1-2H3,(H,25,26);/q;+1/p-1.
What are the key properties of sodium 6-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]hexanoate?
sodium 6-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]hexanoate has a molecular weight of 424.47 g/mol, XLogP of -0.63, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]hexanoate is sourced from PubChem (CID 23672439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).