sodium 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylate

C18H16NNaO4 — CID 154612546

IUPACsodium 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylate
SMILESCC1(C)C2=C3C=C(C(=O)[O-])C(=O)OC3CCN2c2ccccc21.[Na+]
InChIInChI=1S/C18H17NO4.Na/c1-18(2)12-5-3-4-6-13(12)19-8-7-14-10(15(18)19)9-11(16(20)21)17(22)23-14;/h3-6,9,14H,7-8H2,1-2H3,(H,20,21);/q;+1/p-1
InChIKeyYHYZGAADLVNPSK-UHFFFAOYSA-M
MW333.32 g/mol
LogP-1.95
Rot. Bonds1

About sodium 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylate

sodium 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylate (PubChem CID 154612546) has the molecular formula C18H16NNaO4 and a molecular weight of 333.32 g/mol. Its IUPAC name is sodium 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylate.

Molecular Properties

Compound Namesodium 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylate
PubChem CID154612546
Molecular FormulaC18H16NNaO4
Molecular Weight333.32 g/mol
Exact Mass333.10
IUPAC Namesodium 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylate
SMILESCC1(C)C2=C3C=C(C(=O)[O-])C(=O)OC3CCN2c2ccccc21.[Na+]
InChIInChI=1S/C18H17NO4.Na/c1-18(2)12-5-3-4-6-13(12)19-8-7-14-10(15(18)19)9-11(16(20)21)17(22)23-14;/h3-6,9,14H,7-8H2,1-2H3,(H,20,21);/q;+1/p-1
InChIKeyYHYZGAADLVNPSK-UHFFFAOYSA-M
XLogP-1.95
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 5-1.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylate?
The IUPAC name of sodium 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylate (CID 154612546) is sodium 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylate.
What is the SMILES notation for sodium 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylate?
The canonical SMILES for sodium 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylate is CC1(C)C2=C3C=C(C(=O)[O-])C(=O)OC3CCN2c2ccccc21.[Na+].
What is the InChIKey of sodium 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylate?
The InChIKey is YHYZGAADLVNPSK-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H17NO4.Na/c1-18(2)12-5-3-4-6-13(12)19-8-7-14-10(15(18)19)9-11(16(20)21)17(22)23-14;/h3-6,9,14H,7-8H2,1-2H3,(H,20,21);/q;+1/p-1.
What are the key properties of sodium 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylate?
sodium 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylate has a molecular weight of 333.32 g/mol, XLogP of -1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylate is sourced from PubChem (CID 154612546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).