[5-(carboxymethyl)-8-methoxynaphtho[2,1-g][1,3]benzodioxol-6-yl]-dihydroxyazanium

C18H16NO7+ — CID 163182722

IUPAC[5-(carboxymethyl)-8-methoxynaphtho[2,1-g][1,3]benzodioxol-6-yl]-dihydroxyazanium
SMILESCOc1cccc2c1cc([NH+](O)O)c1c(CC(=O)O)cc3c(c12)OCO3
InChIInChI=1S/C18H15NO7/c1-24-13-4-2-3-10-11(13)7-12(19(22)23)16-9(6-15(20)21)5-14-18(17(10)16)26-8-25-14/h2-5,7,22-23H,6,8H2,1H3,(H,20,21)/p+1
InChIKeyKJVFWVNJUGYZKU-UHFFFAOYSA-O
MW358.33 g/mol
LogP1.65
Rot. Bonds4

About [5-(carboxymethyl)-8-methoxynaphtho[2,1-g][1,3]benzodioxol-6-yl]-dihydroxyazanium

[5-(carboxymethyl)-8-methoxynaphtho[2,1-g][1,3]benzodioxol-6-yl]-dihydroxyazanium (PubChem CID 163182722) has the molecular formula C18H16NO7+ and a molecular weight of 358.33 g/mol. Its IUPAC name is [5-(carboxymethyl)-8-methoxynaphtho[2,1-g][1,3]benzodioxol-6-yl]-dihydroxyazanium.

Molecular Properties

Compound Name[5-(carboxymethyl)-8-methoxynaphtho[2,1-g][1,3]benzodioxol-6-yl]-dihydroxyazanium
PubChem CID163182722
Molecular FormulaC18H16NO7+
Molecular Weight358.33 g/mol
Exact Mass358.09
IUPAC Name[5-(carboxymethyl)-8-methoxynaphtho[2,1-g][1,3]benzodioxol-6-yl]-dihydroxyazanium
SMILESCOc1cccc2c1cc([NH+](O)O)c1c(CC(=O)O)cc3c(c12)OCO3
InChIInChI=1S/C18H15NO7/c1-24-13-4-2-3-10-11(13)7-12(19(22)23)16-9(6-15(20)21)5-14-18(17(10)16)26-8-25-14/h2-5,7,22-23H,6,8H2,1H3,(H,20,21)/p+1
InChIKeyKJVFWVNJUGYZKU-UHFFFAOYSA-O
XLogP1.65
TPSA109.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.33
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(carboxymethyl)-8-methoxynaphtho[2,1-g][1,3]benzodioxol-6-yl]-dihydroxyazanium?
The IUPAC name of [5-(carboxymethyl)-8-methoxynaphtho[2,1-g][1,3]benzodioxol-6-yl]-dihydroxyazanium (CID 163182722) is [5-(carboxymethyl)-8-methoxynaphtho[2,1-g][1,3]benzodioxol-6-yl]-dihydroxyazanium.
What is the SMILES notation for [5-(carboxymethyl)-8-methoxynaphtho[2,1-g][1,3]benzodioxol-6-yl]-dihydroxyazanium?
The canonical SMILES for [5-(carboxymethyl)-8-methoxynaphtho[2,1-g][1,3]benzodioxol-6-yl]-dihydroxyazanium is COc1cccc2c1cc([NH+](O)O)c1c(CC(=O)O)cc3c(c12)OCO3.
What is the InChIKey of [5-(carboxymethyl)-8-methoxynaphtho[2,1-g][1,3]benzodioxol-6-yl]-dihydroxyazanium?
The InChIKey is KJVFWVNJUGYZKU-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H15NO7/c1-24-13-4-2-3-10-11(13)7-12(19(22)23)16-9(6-15(20)21)5-14-18(17(10)16)26-8-25-14/h2-5,7,22-23H,6,8H2,1H3,(H,20,21)/p+1.
What are the key properties of [5-(carboxymethyl)-8-methoxynaphtho[2,1-g][1,3]benzodioxol-6-yl]-dihydroxyazanium?
[5-(carboxymethyl)-8-methoxynaphtho[2,1-g][1,3]benzodioxol-6-yl]-dihydroxyazanium has a molecular weight of 358.33 g/mol, XLogP of 1.65, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(carboxymethyl)-8-methoxynaphtho[2,1-g][1,3]benzodioxol-6-yl]-dihydroxyazanium is sourced from PubChem (CID 163182722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).