sodium 2-[(2-amino-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)oxy]acetate

C17H16NNaO3 — CID 178078136

IUPACsodium 2-[(2-amino-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)oxy]acetate
SMILESNC1c2ccccc2CCc2cc(OCC(=O)[O-])ccc21.[Na+]
InChIInChI=1S/C17H17NO3.Na/c18-17-14-4-2-1-3-11(14)5-6-12-9-13(7-8-15(12)17)21-10-16(19)20;/h1-4,7-9,17H,5-6,10,18H2,(H,19,20);/q;+1/p-1
InChIKeyDLWXUTQYYLKARF-UHFFFAOYSA-M
MW305.31 g/mol
LogP-2.03
Rot. Bonds3

About sodium 2-[(2-amino-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)oxy]acetate

sodium 2-[(2-amino-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)oxy]acetate (PubChem CID 178078136) has the molecular formula C17H16NNaO3 and a molecular weight of 305.31 g/mol. Its IUPAC name is sodium 2-[(2-amino-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)oxy]acetate.

Molecular Properties

Compound Namesodium 2-[(2-amino-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)oxy]acetate
PubChem CID178078136
Molecular FormulaC17H16NNaO3
Molecular Weight305.31 g/mol
Exact Mass305.10
IUPAC Namesodium 2-[(2-amino-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)oxy]acetate
SMILESNC1c2ccccc2CCc2cc(OCC(=O)[O-])ccc21.[Na+]
InChIInChI=1S/C17H17NO3.Na/c18-17-14-4-2-1-3-11(14)5-6-12-9-13(7-8-15(12)17)21-10-16(19)20;/h1-4,7-9,17H,5-6,10,18H2,(H,19,20);/q;+1/p-1
InChIKeyDLWXUTQYYLKARF-UHFFFAOYSA-M
XLogP-2.03
TPSA75.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 5-2.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[(2-amino-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)oxy]acetate?
The IUPAC name of sodium 2-[(2-amino-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)oxy]acetate (CID 178078136) is sodium 2-[(2-amino-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)oxy]acetate.
What is the SMILES notation for sodium 2-[(2-amino-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)oxy]acetate?
The canonical SMILES for sodium 2-[(2-amino-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)oxy]acetate is NC1c2ccccc2CCc2cc(OCC(=O)[O-])ccc21.[Na+].
What is the InChIKey of sodium 2-[(2-amino-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)oxy]acetate?
The InChIKey is DLWXUTQYYLKARF-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17NO3.Na/c18-17-14-4-2-1-3-11(14)5-6-12-9-13(7-8-15(12)17)21-10-16(19)20;/h1-4,7-9,17H,5-6,10,18H2,(H,19,20);/q;+1/p-1.
What are the key properties of sodium 2-[(2-amino-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)oxy]acetate?
sodium 2-[(2-amino-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)oxy]acetate has a molecular weight of 305.31 g/mol, XLogP of -2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(2-amino-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)oxy]acetate is sourced from PubChem (CID 178078136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).