5-amino-2-(2,3-diiodohexoxy)naphthalene-1,4-dione

C16H17I2NO3 — CID 67897627

IUPAC5-amino-2-(2,3-diiodohexoxy)naphthalene-1,4-dione
SMILESCCCC(I)C(I)COC1=CC(=O)c2c(N)cccc2C1=O
InChIInChI=1S/C16H17I2NO3/c1-2-4-10(17)11(18)8-22-14-7-13(20)15-9(16(14)21)5-3-6-12(15)19/h3,5-7,10-11H,2,4,8,19H2,1H3
InChIKeyWTSFEFZWEBPOSY-UHFFFAOYSA-N
MW525.12 g/mol
LogP3.96
Rot. Bonds6

About 5-amino-2-(2,3-diiodohexoxy)naphthalene-1,4-dione

5-amino-2-(2,3-diiodohexoxy)naphthalene-1,4-dione (PubChem CID 67897627) has the molecular formula C16H17I2NO3 and a molecular weight of 525.12 g/mol. Its IUPAC name is 5-amino-2-(2,3-diiodohexoxy)naphthalene-1,4-dione.

Molecular Properties

Compound Name5-amino-2-(2,3-diiodohexoxy)naphthalene-1,4-dione
PubChem CID67897627
Molecular FormulaC16H17I2NO3
Molecular Weight525.12 g/mol
Exact Mass524.93
IUPAC Name5-amino-2-(2,3-diiodohexoxy)naphthalene-1,4-dione
SMILESCCCC(I)C(I)COC1=CC(=O)c2c(N)cccc2C1=O
InChIInChI=1S/C16H17I2NO3/c1-2-4-10(17)11(18)8-22-14-7-13(20)15-9(16(14)21)5-3-6-12(15)19/h3,5-7,10-11H,2,4,8,19H2,1H3
InChIKeyWTSFEFZWEBPOSY-UHFFFAOYSA-N
XLogP3.96
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.12
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2,3-diiodohexoxy)naphthalene-1,4-dione?
The IUPAC name of 5-amino-2-(2,3-diiodohexoxy)naphthalene-1,4-dione (CID 67897627) is 5-amino-2-(2,3-diiodohexoxy)naphthalene-1,4-dione.
What is the SMILES notation for 5-amino-2-(2,3-diiodohexoxy)naphthalene-1,4-dione?
The canonical SMILES for 5-amino-2-(2,3-diiodohexoxy)naphthalene-1,4-dione is CCCC(I)C(I)COC1=CC(=O)c2c(N)cccc2C1=O.
What is the InChIKey of 5-amino-2-(2,3-diiodohexoxy)naphthalene-1,4-dione?
The InChIKey is WTSFEFZWEBPOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17I2NO3/c1-2-4-10(17)11(18)8-22-14-7-13(20)15-9(16(14)21)5-3-6-12(15)19/h3,5-7,10-11H,2,4,8,19H2,1H3.
What are the key properties of 5-amino-2-(2,3-diiodohexoxy)naphthalene-1,4-dione?
5-amino-2-(2,3-diiodohexoxy)naphthalene-1,4-dione has a molecular weight of 525.12 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2,3-diiodohexoxy)naphthalene-1,4-dione is sourced from PubChem (CID 67897627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).