[4-tert-butyl-2-[2-[7-[ethyl(sulfo)amino]-2-oxochromen-3-yl]ethenyl]chromen-7-ylidene]-diethylazanium

C30H35N2O6S+ — CID 173054464

IUPAC[4-tert-butyl-2-[2-[7-[ethyl(sulfo)amino]-2-oxochromen-3-yl]ethenyl]chromen-7-ylidene]-diethylazanium
SMILESCCN(c1ccc2cc(C=Cc3cc(C(C)(C)C)c4ccc(=[N+](CC)CC)cc-4o3)c(=O)oc2c1)S(=O)(=O)O
InChIInChI=1S/C30H34N2O6S/c1-7-31(8-2)22-13-15-25-26(30(4,5)6)19-24(37-28(25)17-22)14-11-21-16-20-10-12-23(18-27(20)38-29(21)33)32(9-3)39(34,35)36/h10-19H,7-9H2,1-6H3/p+1
InChIKeyBZLRIVUMQAIDOE-UHFFFAOYSA-O
MW551.69 g/mol
LogP5.40
Rot. Bonds7

About [4-tert-butyl-2-[2-[7-[ethyl(sulfo)amino]-2-oxochromen-3-yl]ethenyl]chromen-7-ylidene]-diethylazanium

[4-tert-butyl-2-[2-[7-[ethyl(sulfo)amino]-2-oxochromen-3-yl]ethenyl]chromen-7-ylidene]-diethylazanium (PubChem CID 173054464) has the molecular formula C30H35N2O6S+ and a molecular weight of 551.69 g/mol. Its IUPAC name is [4-tert-butyl-2-[2-[7-[ethyl(sulfo)amino]-2-oxochromen-3-yl]ethenyl]chromen-7-ylidene]-diethylazanium.

Molecular Properties

Compound Name[4-tert-butyl-2-[2-[7-[ethyl(sulfo)amino]-2-oxochromen-3-yl]ethenyl]chromen-7-ylidene]-diethylazanium
PubChem CID173054464
Molecular FormulaC30H35N2O6S+
Molecular Weight551.69 g/mol
Exact Mass551.22
IUPAC Name[4-tert-butyl-2-[2-[7-[ethyl(sulfo)amino]-2-oxochromen-3-yl]ethenyl]chromen-7-ylidene]-diethylazanium
SMILESCCN(c1ccc2cc(C=Cc3cc(C(C)(C)C)c4ccc(=[N+](CC)CC)cc-4o3)c(=O)oc2c1)S(=O)(=O)O
InChIInChI=1S/C30H34N2O6S/c1-7-31(8-2)22-13-15-25-26(30(4,5)6)19-24(37-28(25)17-22)14-11-21-16-20-10-12-23(18-27(20)38-29(21)33)32(9-3)39(34,35)36/h10-19H,7-9H2,1-6H3/p+1
InChIKeyBZLRIVUMQAIDOE-UHFFFAOYSA-O
XLogP5.40
TPSA103.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.69
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [4-tert-butyl-2-[2-[7-[ethyl(sulfo)amino]-2-oxochromen-3-yl]ethenyl]chromen-7-ylidene]-diethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-tert-butyl-4-[2-[7-[5-carboxypentyl(ethyl)amino]-2-oxochromen-3-yl]ethenyl]chromen-7-ylidene]-ethyl-sulfoazanium
CID 173054466
3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid
CID 171475352
(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid
CID 171475354
[4-tert-butyl-2-[(1E,3E,5E)-5-[3,3-dimethyl-1-(6-methylhept-6-enyl)-5-sulfoindol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-diethylazanium;ethane
CID 145127876
7-(diethylamino)-3-[(E)-hydroxyiminomethyl]chromen-2-one
CID 170986866
[6-(diethylamino)xanthen-3-ylidene]-diethylazanium chloride
CID 16524
[(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enylidene]azanium
CID 166593954
[6-(diethylamino)xanthen-3-ylidene]-diethylazanium;hydrobromide
CID 46832172
[4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-diethylazanium
CID 140697123
[9-[4-(7-butoxy-2-oxochromen-3-yl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 102166653
[9-[4-(2-carboxyethylsulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 58445145
[6-(diethylamino)-9-methylxanthen-3-ylidene]-diethylazanium
CID 86051814

Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-2-[2-[7-[ethyl(sulfo)amino]-2-oxochromen-3-yl]ethenyl]chromen-7-ylidene]-diethylazanium?
The IUPAC name of [4-tert-butyl-2-[2-[7-[ethyl(sulfo)amino]-2-oxochromen-3-yl]ethenyl]chromen-7-ylidene]-diethylazanium (CID 173054464) is [4-tert-butyl-2-[2-[7-[ethyl(sulfo)amino]-2-oxochromen-3-yl]ethenyl]chromen-7-ylidene]-diethylazanium.
What is the SMILES notation for [4-tert-butyl-2-[2-[7-[ethyl(sulfo)amino]-2-oxochromen-3-yl]ethenyl]chromen-7-ylidene]-diethylazanium?
The canonical SMILES for [4-tert-butyl-2-[2-[7-[ethyl(sulfo)amino]-2-oxochromen-3-yl]ethenyl]chromen-7-ylidene]-diethylazanium is CCN(c1ccc2cc(C=Cc3cc(C(C)(C)C)c4ccc(=[N+](CC)CC)cc-4o3)c(=O)oc2c1)S(=O)(=O)O.
What is the InChIKey of [4-tert-butyl-2-[2-[7-[ethyl(sulfo)amino]-2-oxochromen-3-yl]ethenyl]chromen-7-ylidene]-diethylazanium?
The InChIKey is BZLRIVUMQAIDOE-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H34N2O6S/c1-7-31(8-2)22-13-15-25-26(30(4,5)6)19-24(37-28(25)17-22)14-11-21-16-20-10-12-23(18-27(20)38-29(21)33)32(9-3)39(34,35)36/h10-19H,7-9H2,1-6H3/p+1.
What are the key properties of [4-tert-butyl-2-[2-[7-[ethyl(sulfo)amino]-2-oxochromen-3-yl]ethenyl]chromen-7-ylidene]-diethylazanium?
[4-tert-butyl-2-[2-[7-[ethyl(sulfo)amino]-2-oxochromen-3-yl]ethenyl]chromen-7-ylidene]-diethylazanium has a molecular weight of 551.69 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-2-[2-[7-[ethyl(sulfo)amino]-2-oxochromen-3-yl]ethenyl]chromen-7-ylidene]-diethylazanium is sourced from PubChem (CID 173054464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).