6-[(5E)-5-[(2E)-2-[2-tert-butyl-7-(diethylamino)chromen-4-ylidene]ethylidene]-2,4,6-trioxo-3-(3-sulfopropyl)-1,3-diazinan-1-yl]hexanoic acid

C32H43N3O9S — CID 87731525

IUPAC6-[(5E)-5-[(2E)-2-[2-tert-butyl-7-(diethylamino)chromen-4-ylidene]ethylidene]-2,4,6-trioxo-3-(3-sulfopropyl)-1,3-diazinan-1-yl]hexanoic acid
SMILESCCN(CC)c1ccc2c(c1)OC(C(C)(C)C)=C/C2=C\C=C1/C(=O)N(CCCCCC(=O)O)C(=O)N(CCCS(=O)(=O)O)C1=O
InChIInChI=1S/C32H43N3O9S/c1-6-33(7-2)23-14-16-24-22(20-27(32(3,4)5)44-26(24)21-23)13-15-25-29(38)34(17-10-8-9-12-28(36)37)31(40)35(30(25)39)18-11-19-45(41,42)43/h13-16,20-21H,6-12,17-19H2,1-5H3,(H,36,37)(H,41,42,43)/b22-13+,25-15+
InChIKeyDYNYPVQAXHNYSS-GYTDJBJGSA-N
MW645.78 g/mol
LogP4.88
Rot. Bonds14

About 6-[(5E)-5-[(2E)-2-[2-tert-butyl-7-(diethylamino)chromen-4-ylidene]ethylidene]-2,4,6-trioxo-3-(3-sulfopropyl)-1,3-diazinan-1-yl]hexanoic acid

6-[(5E)-5-[(2E)-2-[2-tert-butyl-7-(diethylamino)chromen-4-ylidene]ethylidene]-2,4,6-trioxo-3-(3-sulfopropyl)-1,3-diazinan-1-yl]hexanoic acid (PubChem CID 87731525) has the molecular formula C32H43N3O9S and a molecular weight of 645.78 g/mol. Its IUPAC name is 6-[(5E)-5-[(2E)-2-[2-tert-butyl-7-(diethylamino)chromen-4-ylidene]ethylidene]-2,4,6-trioxo-3-(3-sulfopropyl)-1,3-diazinan-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(5E)-5-[(2E)-2-[2-tert-butyl-7-(diethylamino)chromen-4-ylidene]ethylidene]-2,4,6-trioxo-3-(3-sulfopropyl)-1,3-diazinan-1-yl]hexanoic acid
PubChem CID87731525
Molecular FormulaC32H43N3O9S
Molecular Weight645.78 g/mol
Exact Mass645.27
IUPAC Name6-[(5E)-5-[(2E)-2-[2-tert-butyl-7-(diethylamino)chromen-4-ylidene]ethylidene]-2,4,6-trioxo-3-(3-sulfopropyl)-1,3-diazinan-1-yl]hexanoic acid
SMILESCCN(CC)c1ccc2c(c1)OC(C(C)(C)C)=C/C2=C\C=C1/C(=O)N(CCCCCC(=O)O)C(=O)N(CCCS(=O)(=O)O)C1=O
InChIInChI=1S/C32H43N3O9S/c1-6-33(7-2)23-14-16-24-22(20-27(32(3,4)5)44-26(24)21-23)13-15-25-29(38)34(17-10-8-9-12-28(36)37)31(40)35(30(25)39)18-11-19-45(41,42)43/h13-16,20-21H,6-12,17-19H2,1-5H3,(H,36,37)(H,41,42,43)/b22-13+,25-15+
InChIKeyDYNYPVQAXHNYSS-GYTDJBJGSA-N
XLogP4.88
TPSA161.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.78
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 6-[(5E)-5-[(2E)-2-[2-tert-butyl-7-(diethylamino)chromen-4-ylidene]ethylidene]-2,4,6-trioxo-3-(3-sulfopropyl)-1,3-diazinan-1-yl]hexanoic acid with MolForge

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Related Compounds

sodium 6-[(5Z)-5-[(2Z)-2-[4-tert-butyl-7-(diethylamino)chromen-2-ylidene]ethylidene]-2,4,6-trioxo-3-(3-sulfopropyl)-1,3-diazinan-1-yl]hexanoate
CID 172653060
sodium 3-[(5Z)-5-[(2Z)-2-[4-tert-butyl-7-(diethylamino)chromen-2-ylidene]ethylidene]-3-(5-carboxypentyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propane-1-sulfonate
CID 155290847
trisodium;4-[2-[3-[2-tert-butyl-8,8-dimethyl-6-(sulfomethyl)-9-(3-sulfopropyl)pyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid
CID 175693119
6-[2-[3-(2-tert-butyl-9-ethyl-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 139031398
5-[4-(diethylamino)anilino]pentanoic acid
CID 63180274
[2-tert-butyl-4-[(1E,3E)-4-[7-(dihexylamino)-2,4-dioxochromen-3-yl]buta-1,3-dienyl]chromen-7-ylidene]-bis(3-sulfopropyl)azanium
CID 25017403
6-[2-[3-[2-tert-butyl-9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 123745982
3-[2-[2-[2-[2-[2-[(2E)-2-[(E)-3-[4-tert-butyl-7-[ethyl(3-sulfopropyl)amino]-2H-chromen-2-yl]prop-2-enylidene]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 129182018
6-[2-[5-(2-tert-butyl-9-ethyl-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene)penta-1,3-dienyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 123404688
6-[ethyl-(4-hydroxy-2-oxochromen-7-yl)amino]hexanoic acid
CID 87314574
3-(1,3-dioxoisoindol-2-yl)propane-1-sulfonic acid
CID 3385233
5-(diethylamino)-2-[4-(diethylamino)-2-sulfophenyl]benzenesulfonic acid
CID 146305575

Frequently Asked Questions

What is the IUPAC name of 6-[(5E)-5-[(2E)-2-[2-tert-butyl-7-(diethylamino)chromen-4-ylidene]ethylidene]-2,4,6-trioxo-3-(3-sulfopropyl)-1,3-diazinan-1-yl]hexanoic acid?
The IUPAC name of 6-[(5E)-5-[(2E)-2-[2-tert-butyl-7-(diethylamino)chromen-4-ylidene]ethylidene]-2,4,6-trioxo-3-(3-sulfopropyl)-1,3-diazinan-1-yl]hexanoic acid (CID 87731525) is 6-[(5E)-5-[(2E)-2-[2-tert-butyl-7-(diethylamino)chromen-4-ylidene]ethylidene]-2,4,6-trioxo-3-(3-sulfopropyl)-1,3-diazinan-1-yl]hexanoic acid.
What is the SMILES notation for 6-[(5E)-5-[(2E)-2-[2-tert-butyl-7-(diethylamino)chromen-4-ylidene]ethylidene]-2,4,6-trioxo-3-(3-sulfopropyl)-1,3-diazinan-1-yl]hexanoic acid?
The canonical SMILES for 6-[(5E)-5-[(2E)-2-[2-tert-butyl-7-(diethylamino)chromen-4-ylidene]ethylidene]-2,4,6-trioxo-3-(3-sulfopropyl)-1,3-diazinan-1-yl]hexanoic acid is CCN(CC)c1ccc2c(c1)OC(C(C)(C)C)=C/C2=C\C=C1/C(=O)N(CCCCCC(=O)O)C(=O)N(CCCS(=O)(=O)O)C1=O.
What is the InChIKey of 6-[(5E)-5-[(2E)-2-[2-tert-butyl-7-(diethylamino)chromen-4-ylidene]ethylidene]-2,4,6-trioxo-3-(3-sulfopropyl)-1,3-diazinan-1-yl]hexanoic acid?
The InChIKey is DYNYPVQAXHNYSS-GYTDJBJGSA-N. The full InChI is InChI=1S/C32H43N3O9S/c1-6-33(7-2)23-14-16-24-22(20-27(32(3,4)5)44-26(24)21-23)13-15-25-29(38)34(17-10-8-9-12-28(36)37)31(40)35(30(25)39)18-11-19-45(41,42)43/h13-16,20-21H,6-12,17-19H2,1-5H3,(H,36,37)(H,41,42,43)/b22-13+,25-15+.
What are the key properties of 6-[(5E)-5-[(2E)-2-[2-tert-butyl-7-(diethylamino)chromen-4-ylidene]ethylidene]-2,4,6-trioxo-3-(3-sulfopropyl)-1,3-diazinan-1-yl]hexanoic acid?
6-[(5E)-5-[(2E)-2-[2-tert-butyl-7-(diethylamino)chromen-4-ylidene]ethylidene]-2,4,6-trioxo-3-(3-sulfopropyl)-1,3-diazinan-1-yl]hexanoic acid has a molecular weight of 645.78 g/mol, XLogP of 4.88, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5E)-5-[(2E)-2-[2-tert-butyl-7-(diethylamino)chromen-4-ylidene]ethylidene]-2,4,6-trioxo-3-(3-sulfopropyl)-1,3-diazinan-1-yl]hexanoic acid is sourced from PubChem (CID 87731525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).