sodium 4-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)butanoate

C16H15N4NaO5 — CID 23699498

IUPACsodium 4-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)butanoate
SMILESCCOC(=O)c1cnn2c1ncc1c(=O)n(CCCC(=O)[O-])ccc12.[Na+]
InChIInChI=1S/C16H16N4O5.Na/c1-2-25-16(24)11-9-18-20-12-5-7-19(6-3-4-13(21)22)15(23)10(12)8-17-14(11)20;/h5,7-9H,2-4,6H2,1H3,(H,21,22);/q;+1/p-1
InChIKeyGRZBPGHJNIGDGO-UHFFFAOYSA-M
MW366.31 g/mol
LogP-3.24
Rot. Bonds6

About sodium 4-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)butanoate

sodium 4-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)butanoate (PubChem CID 23699498) has the molecular formula C16H15N4NaO5 and a molecular weight of 366.31 g/mol. Its IUPAC name is sodium 4-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)butanoate.

Molecular Properties

Compound Namesodium 4-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)butanoate
PubChem CID23699498
Molecular FormulaC16H15N4NaO5
Molecular Weight366.31 g/mol
Exact Mass366.09
IUPAC Namesodium 4-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)butanoate
SMILESCCOC(=O)c1cnn2c1ncc1c(=O)n(CCCC(=O)[O-])ccc12.[Na+]
InChIInChI=1S/C16H16N4O5.Na/c1-2-25-16(24)11-9-18-20-12-5-7-19(6-3-4-13(21)22)15(23)10(12)8-17-14(11)20;/h5,7-9H,2-4,6H2,1H3,(H,21,22);/q;+1/p-1
InChIKeyGRZBPGHJNIGDGO-UHFFFAOYSA-M
XLogP-3.24
TPSA118.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.31
LogP ≤ 5-3.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze sodium 4-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium 4-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)butanoate?
The IUPAC name of sodium 4-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)butanoate (CID 23699498) is sodium 4-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)butanoate.
What is the SMILES notation for sodium 4-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)butanoate?
The canonical SMILES for sodium 4-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)butanoate is CCOC(=O)c1cnn2c1ncc1c(=O)n(CCCC(=O)[O-])ccc12.[Na+].
What is the InChIKey of sodium 4-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)butanoate?
The InChIKey is GRZBPGHJNIGDGO-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16N4O5.Na/c1-2-25-16(24)11-9-18-20-12-5-7-19(6-3-4-13(21)22)15(23)10(12)8-17-14(11)20;/h5,7-9H,2-4,6H2,1H3,(H,21,22);/q;+1/p-1.
What are the key properties of sodium 4-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)butanoate?
sodium 4-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)butanoate has a molecular weight of 366.31 g/mol, XLogP of -3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)butanoate is sourced from PubChem (CID 23699498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).