3-(2-hydroxy-4,5,8,9-tetraoxo-1H-benzo[f]benzotriazol-3-yl)propyl-trimethylazanium;2-oxido-3-(phenoxymethoxymethyl)benzo[f]benzotriazol-2-ium-4,9-dione

C34H32N7O10+ — CID 165009561

IUPAC3-(2-hydroxy-4,5,8,9-tetraoxo-1H-benzo[f]benzotriazol-3-yl)propyl-trimethylazanium;2-oxido-3-(phenoxymethoxymethyl)benzo[f]benzotriazol-2-ium-4,9-dione
SMILESC[N+](C)(C)CCCn1c2c(=O)c3c(=O)ccc(=O)c3c(=O)c2[nH]n1O.O=C1c2ccccc2C(=O)c2c1n[n+]([O-])n2COCOc1ccccc1
InChIInChI=1S/C18H13N3O5.C16H18N4O5/c22-17-13-8-4-5-9-14(13)18(23)16-15(17)19-21(24)20(16)10-25-11-26-12-6-2-1-3-7-12;1-20(2,3)8-4-7-18-14-13(17-19(18)25)15(23)11-9(21)5-6-10(22)12(11)16(14)24/h1-9H,10-11H2;5-6,25H,4,7-8H2,1-3H3/p+1
InChIKeyZKZDFOVJODFGNQ-UHFFFAOYSA-O
MW698.67 g/mol
LogP0.44
Rot. Bonds9

About 3-(2-hydroxy-4,5,8,9-tetraoxo-1H-benzo[f]benzotriazol-3-yl)propyl-trimethylazanium;2-oxido-3-(phenoxymethoxymethyl)benzo[f]benzotriazol-2-ium-4,9-dione

3-(2-hydroxy-4,5,8,9-tetraoxo-1H-benzo[f]benzotriazol-3-yl)propyl-trimethylazanium;2-oxido-3-(phenoxymethoxymethyl)benzo[f]benzotriazol-2-ium-4,9-dione (PubChem CID 165009561) has the molecular formula C34H32N7O10+ and a molecular weight of 698.67 g/mol. Its IUPAC name is 3-(2-hydroxy-4,5,8,9-tetraoxo-1H-benzo[f]benzotriazol-3-yl)propyl-trimethylazanium;2-oxido-3-(phenoxymethoxymethyl)benzo[f]benzotriazol-2-ium-4,9-dione.

Molecular Properties

Compound Name3-(2-hydroxy-4,5,8,9-tetraoxo-1H-benzo[f]benzotriazol-3-yl)propyl-trimethylazanium;2-oxido-3-(phenoxymethoxymethyl)benzo[f]benzotriazol-2-ium-4,9-dione
PubChem CID165009561
Molecular FormulaC34H32N7O10+
Molecular Weight698.67 g/mol
Exact Mass698.22
IUPAC Name3-(2-hydroxy-4,5,8,9-tetraoxo-1H-benzo[f]benzotriazol-3-yl)propyl-trimethylazanium;2-oxido-3-(phenoxymethoxymethyl)benzo[f]benzotriazol-2-ium-4,9-dione
SMILESC[N+](C)(C)CCCn1c2c(=O)c3c(=O)ccc(=O)c3c(=O)c2[nH]n1O.O=C1c2ccccc2C(=O)c2c1n[n+]([O-])n2COCOc1ccccc1
InChIInChI=1S/C18H13N3O5.C16H18N4O5/c22-17-13-8-4-5-9-14(13)18(23)16-15(17)19-21(24)20(16)10-25-11-26-12-6-2-1-3-7-12;1-20(2,3)8-4-7-18-14-13(17-19(18)25)15(23)11-9(21)5-6-10(22)12(11)16(14)24/h1-9H,10-11H2;5-6,25H,4,7-8H2,1-3H3/p+1
InChIKeyZKZDFOVJODFGNQ-UHFFFAOYSA-O
XLogP0.44
TPSA211.52 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.67
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-4,5,8,9-tetraoxo-1H-benzo[f]benzotriazol-3-yl)propyl-trimethylazanium;2-oxido-3-(phenoxymethoxymethyl)benzo[f]benzotriazol-2-ium-4,9-dione?
The IUPAC name of 3-(2-hydroxy-4,5,8,9-tetraoxo-1H-benzo[f]benzotriazol-3-yl)propyl-trimethylazanium;2-oxido-3-(phenoxymethoxymethyl)benzo[f]benzotriazol-2-ium-4,9-dione (CID 165009561) is 3-(2-hydroxy-4,5,8,9-tetraoxo-1H-benzo[f]benzotriazol-3-yl)propyl-trimethylazanium;2-oxido-3-(phenoxymethoxymethyl)benzo[f]benzotriazol-2-ium-4,9-dione.
What is the SMILES notation for 3-(2-hydroxy-4,5,8,9-tetraoxo-1H-benzo[f]benzotriazol-3-yl)propyl-trimethylazanium;2-oxido-3-(phenoxymethoxymethyl)benzo[f]benzotriazol-2-ium-4,9-dione?
The canonical SMILES for 3-(2-hydroxy-4,5,8,9-tetraoxo-1H-benzo[f]benzotriazol-3-yl)propyl-trimethylazanium;2-oxido-3-(phenoxymethoxymethyl)benzo[f]benzotriazol-2-ium-4,9-dione is C[N+](C)(C)CCCn1c2c(=O)c3c(=O)ccc(=O)c3c(=O)c2[nH]n1O.O=C1c2ccccc2C(=O)c2c1n[n+]([O-])n2COCOc1ccccc1.
What is the InChIKey of 3-(2-hydroxy-4,5,8,9-tetraoxo-1H-benzo[f]benzotriazol-3-yl)propyl-trimethylazanium;2-oxido-3-(phenoxymethoxymethyl)benzo[f]benzotriazol-2-ium-4,9-dione?
The InChIKey is ZKZDFOVJODFGNQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H13N3O5.C16H18N4O5/c22-17-13-8-4-5-9-14(13)18(23)16-15(17)19-21(24)20(16)10-25-11-26-12-6-2-1-3-7-12;1-20(2,3)8-4-7-18-14-13(17-19(18)25)15(23)11-9(21)5-6-10(22)12(11)16(14)24/h1-9H,10-11H2;5-6,25H,4,7-8H2,1-3H3/p+1.
What are the key properties of 3-(2-hydroxy-4,5,8,9-tetraoxo-1H-benzo[f]benzotriazol-3-yl)propyl-trimethylazanium;2-oxido-3-(phenoxymethoxymethyl)benzo[f]benzotriazol-2-ium-4,9-dione?
3-(2-hydroxy-4,5,8,9-tetraoxo-1H-benzo[f]benzotriazol-3-yl)propyl-trimethylazanium;2-oxido-3-(phenoxymethoxymethyl)benzo[f]benzotriazol-2-ium-4,9-dione has a molecular weight of 698.67 g/mol, XLogP of 0.44, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-4,5,8,9-tetraoxo-1H-benzo[f]benzotriazol-3-yl)propyl-trimethylazanium;2-oxido-3-(phenoxymethoxymethyl)benzo[f]benzotriazol-2-ium-4,9-dione is sourced from PubChem (CID 165009561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).