[7-(2-carboxyphenyl)-10-(diethylamino)-2-ethyl-6-oxochromeno[4,3-b]chromen-3-ylidene]-ethyl-methylazanium

C32H33N2O5+ — CID 123403488

IUPAC[7-(2-carboxyphenyl)-10-(diethylamino)-2-ethyl-6-oxochromeno[4,3-b]chromen-3-ylidene]-ethyl-methylazanium
SMILESCCc1cc2c(c/c1=[N+](\C)CC)oc(=O)c1c(-c3ccccc3C(=O)O)c3ccc(N(CC)CC)cc3oc12
InChIInChI=1S/C32H32N2O5/c1-6-19-16-24-27(18-25(19)33(5)7-2)39-32(37)29-28(21-12-10-11-13-22(21)31(35)36)23-15-14-20(34(8-3)9-4)17-26(23)38-30(24)29/h10-18H,6-9H2,1-5H3/p+1
InChIKeyUVJSKAIZHOZYMN-UHFFFAOYSA-O
MW525.63 g/mol
LogP5.89
Rot. Bonds7

About [7-(2-carboxyphenyl)-10-(diethylamino)-2-ethyl-6-oxochromeno[4,3-b]chromen-3-ylidene]-ethyl-methylazanium

[7-(2-carboxyphenyl)-10-(diethylamino)-2-ethyl-6-oxochromeno[4,3-b]chromen-3-ylidene]-ethyl-methylazanium (PubChem CID 123403488) has the molecular formula C32H33N2O5+ and a molecular weight of 525.63 g/mol. Its IUPAC name is [7-(2-carboxyphenyl)-10-(diethylamino)-2-ethyl-6-oxochromeno[4,3-b]chromen-3-ylidene]-ethyl-methylazanium.

Molecular Properties

Compound Name[7-(2-carboxyphenyl)-10-(diethylamino)-2-ethyl-6-oxochromeno[4,3-b]chromen-3-ylidene]-ethyl-methylazanium
PubChem CID123403488
Molecular FormulaC32H33N2O5+
Molecular Weight525.63 g/mol
Exact Mass525.24
IUPAC Name[7-(2-carboxyphenyl)-10-(diethylamino)-2-ethyl-6-oxochromeno[4,3-b]chromen-3-ylidene]-ethyl-methylazanium
SMILESCCc1cc2c(c/c1=[N+](\C)CC)oc(=O)c1c(-c3ccccc3C(=O)O)c3ccc(N(CC)CC)cc3oc12
InChIInChI=1S/C32H32N2O5/c1-6-19-16-24-27(18-25(19)33(5)7-2)39-32(37)29-28(21-12-10-11-13-22(21)31(35)36)23-15-14-20(34(8-3)9-4)17-26(23)38-30(24)29/h10-18H,6-9H2,1-5H3/p+1
InChIKeyUVJSKAIZHOZYMN-UHFFFAOYSA-O
XLogP5.89
TPSA86.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.63
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-dimethylazanium
CID 58120347
[10-(diethylamino)-7-(2-ethoxycarbonylphenyl)-6-oxochromeno[3,2-c]chromen-3-ylidene]-diethylazanium perchlorate
CID 71734545
[9-(2-carboxyphenyl)-6-[ethyl(methyl)amino]xanthen-3-ylidene]-dimethylazanium
CID 168793597
2-[3-(diethylamino)-6-ethyliminoxanthen-9-yl]benzoic acid;ethane
CID 142832415
[7-(2-carboxyphenyl)-10-morpholin-4-yl-6-oxochromeno[3,2-c]chromen-3-ylidene]-dimethylazanium
CID 123586541
tetrakis([9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium);dioxido(dioxo)molybdenum;dioxido(oxo)silane
CID 90474213
2-[3-butan-2-ylimino-6-(diethylamino)xanthen-9-yl]benzoic acid
CID 71206487
6,16-bis(diethylamino)-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-1(12),2(11),3(8),4,6,13(18),14,16-octaene-10,20-dione
CID 142217669
2-[14-(2-carboxyphenyl)-3,10-bis(diethylamino)chromeno[2,3-b]xanthene-5,12-diium-7-yl]benzoic acid
CID 132532187
3-(diethylamino)benzo[c][1]benzoxepine-6,11-dione
CID 10085865
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539
7-(diethylamino)-2-oxochromene-3-carboxylic acid
CID 87060588

Frequently Asked Questions

What is the IUPAC name of [7-(2-carboxyphenyl)-10-(diethylamino)-2-ethyl-6-oxochromeno[4,3-b]chromen-3-ylidene]-ethyl-methylazanium?
The IUPAC name of [7-(2-carboxyphenyl)-10-(diethylamino)-2-ethyl-6-oxochromeno[4,3-b]chromen-3-ylidene]-ethyl-methylazanium (CID 123403488) is [7-(2-carboxyphenyl)-10-(diethylamino)-2-ethyl-6-oxochromeno[4,3-b]chromen-3-ylidene]-ethyl-methylazanium.
What is the SMILES notation for [7-(2-carboxyphenyl)-10-(diethylamino)-2-ethyl-6-oxochromeno[4,3-b]chromen-3-ylidene]-ethyl-methylazanium?
The canonical SMILES for [7-(2-carboxyphenyl)-10-(diethylamino)-2-ethyl-6-oxochromeno[4,3-b]chromen-3-ylidene]-ethyl-methylazanium is CCc1cc2c(c/c1=[N+](\C)CC)oc(=O)c1c(-c3ccccc3C(=O)O)c3ccc(N(CC)CC)cc3oc12.
What is the InChIKey of [7-(2-carboxyphenyl)-10-(diethylamino)-2-ethyl-6-oxochromeno[4,3-b]chromen-3-ylidene]-ethyl-methylazanium?
The InChIKey is UVJSKAIZHOZYMN-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H32N2O5/c1-6-19-16-24-27(18-25(19)33(5)7-2)39-32(37)29-28(21-12-10-11-13-22(21)31(35)36)23-15-14-20(34(8-3)9-4)17-26(23)38-30(24)29/h10-18H,6-9H2,1-5H3/p+1.
What are the key properties of [7-(2-carboxyphenyl)-10-(diethylamino)-2-ethyl-6-oxochromeno[4,3-b]chromen-3-ylidene]-ethyl-methylazanium?
[7-(2-carboxyphenyl)-10-(diethylamino)-2-ethyl-6-oxochromeno[4,3-b]chromen-3-ylidene]-ethyl-methylazanium has a molecular weight of 525.63 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-carboxyphenyl)-10-(diethylamino)-2-ethyl-6-oxochromeno[4,3-b]chromen-3-ylidene]-ethyl-methylazanium is sourced from PubChem (CID 123403488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).