CID 172788716

C16H21NNaO2 — CID 172788716

IUPAC—
SMILESCCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3.[Na]
InChIInChI=1S/C16H21NO2.Na/c1-2-15(18)17-9-7-12-4-3-11-5-6-14-13(16(11)12)8-10-19-14;/h5-6,12H,2-4,7-10H2,1H3,(H,17,18);/t12-;/m0./s1
InChIKeyPGLSRJOWTMWPLL-YDALLXLXSA-N
MW282.34 g/mol
LogP2.19
Rot. Bonds4

About CID 172788716

CID 172788716 (PubChem CID 172788716) has the molecular formula C16H21NNaO2 and a molecular weight of 282.34 g/mol.

Molecular Properties

Compound NameCID 172788716
PubChem CID172788716
Molecular FormulaC16H21NNaO2
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name—
SMILESCCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3.[Na]
InChIInChI=1S/C16H21NO2.Na/c1-2-15(18)17-9-7-12-4-3-11-5-6-14-13(16(11)12)8-10-19-14;/h5-6,12H,2-4,7-10H2,1H3,(H,17,18);/t12-;/m0./s1
InChIKeyPGLSRJOWTMWPLL-YDALLXLXSA-N
XLogP2.19
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of CID 172788716?
The IUPAC name of CID 172788716 (CID 172788716) is not available.
What is the SMILES notation for CID 172788716?
The canonical SMILES for CID 172788716 is CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3.[Na].
What is the InChIKey of CID 172788716?
The InChIKey is PGLSRJOWTMWPLL-YDALLXLXSA-N. The full InChI is InChI=1S/C16H21NO2.Na/c1-2-15(18)17-9-7-12-4-3-11-5-6-14-13(16(11)12)8-10-19-14;/h5-6,12H,2-4,7-10H2,1H3,(H,17,18);/t12-;/m0./s1.
What are the key properties of CID 172788716?
CID 172788716 has a molecular weight of 282.34 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172788716 is sourced from PubChem (CID 172788716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).