5-[7-[ethyl-(6-hydrazinyl-6-oxohexyl)amino]-2-oxochromen-3-yl]thiophene-2,4-disulfonic acid

C21H25N3O9S3 — CID 130421637

IUPAC5-[7-[ethyl-(6-hydrazinyl-6-oxohexyl)amino]-2-oxochromen-3-yl]thiophene-2,4-disulfonic acid
SMILESCCN(CCCCCC(=O)NN)c1ccc2cc(-c3sc(S(=O)(=O)O)cc3S(=O)(=O)O)c(=O)oc2c1
InChIInChI=1S/C21H25N3O9S3/c1-2-24(9-5-3-4-6-18(25)23-22)14-8-7-13-10-15(21(26)33-16(13)11-14)20-17(35(27,28)29)12-19(34-20)36(30,31)32/h7-8,10-12H,2-6,9,22H2,1H3,(H,23,25)(H,27,28,29)(H,30,31,32)
InChIKeyOZXOWJVAOIYEIJ-UHFFFAOYSA-N
MW559.64 g/mol
LogP2.39
Rot. Bonds11

About 5-[7-[ethyl-(6-hydrazinyl-6-oxohexyl)amino]-2-oxochromen-3-yl]thiophene-2,4-disulfonic acid

5-[7-[ethyl-(6-hydrazinyl-6-oxohexyl)amino]-2-oxochromen-3-yl]thiophene-2,4-disulfonic acid (PubChem CID 130421637) has the molecular formula C21H25N3O9S3 and a molecular weight of 559.64 g/mol. Its IUPAC name is 5-[7-[ethyl-(6-hydrazinyl-6-oxohexyl)amino]-2-oxochromen-3-yl]thiophene-2,4-disulfonic acid.

Molecular Properties

Compound Name5-[7-[ethyl-(6-hydrazinyl-6-oxohexyl)amino]-2-oxochromen-3-yl]thiophene-2,4-disulfonic acid
PubChem CID130421637
Molecular FormulaC21H25N3O9S3
Molecular Weight559.64 g/mol
Exact Mass559.08
IUPAC Name5-[7-[ethyl-(6-hydrazinyl-6-oxohexyl)amino]-2-oxochromen-3-yl]thiophene-2,4-disulfonic acid
SMILESCCN(CCCCCC(=O)NN)c1ccc2cc(-c3sc(S(=O)(=O)O)cc3S(=O)(=O)O)c(=O)oc2c1
InChIInChI=1S/C21H25N3O9S3/c1-2-24(9-5-3-4-6-18(25)23-22)14-8-7-13-10-15(21(26)33-16(13)11-14)20-17(35(27,28)29)12-19(34-20)36(30,31)32/h7-8,10-12H,2-6,9,22H2,1H3,(H,23,25)(H,27,28,29)(H,30,31,32)
InChIKeyOZXOWJVAOIYEIJ-UHFFFAOYSA-N
XLogP2.39
TPSA197.31 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.64
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[7-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-[2-(2-methoxyethoxy)ethyl]amino]-2-oxochromen-3-yl]thiophene-2,4-disulfonic acid
CID 130421610
5-[7-[[8-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-8-oxooctan-2-yl]amino]-2-oxochromen-3-yl]thiophene-2,4-disulfonic acid
CID 130422551
disodium;2-[7-[(7-amino-6-oxoheptyl)-ethylamino]-2-oxochromen-3-yl]-3H-thiophen-3-ide-5-sulfonate;sulfur trioxide
CID 162136543
5-[7-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-[2-(2-methoxyethoxy)ethyl]amino]-2-oxochromen-3-yl]thiophene-2-sulfonic acid
CID 130433612
6-[4-[7-(diethylamino)-2-oxochromen-3-yl]pyridin-1-ium-1-yl]hexanoic acid bromide
CID 135222076
2-[7-(diethylamino)-2-oxochromen-3-yl]-3H-benzimidazole-5-sulfonic acid
CID 137458930
[2-tert-butyl-4-[2-[7-[5-carboxypentyl(ethyl)amino]-2-oxochromen-3-yl]ethenyl]chromen-7-ylidene]-ethyl-sulfoazanium
CID 173054466
7-(diethylamino)-N-[2-(hexanoylamino)ethyl]-2-oxochromene-3-carboxamide
CID 146294501
dodecyl N-[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]carbamate
CID 10792084
ethyl 3-[ethyl-[3-(3-methyl-2-pyridinyl)-2-oxochromen-7-yl]amino]propanoate
CID 58667718
7-(diethylamino)-3-(5-methyl-1,3,4-thiadiazol-2-yl)chromen-2-one
CID 10519425
7-(diethylamino)-3-pyridin-1-ium-4-ylchromen-2-one;ethane
CID 142382157

Frequently Asked Questions

What is the IUPAC name of 5-[7-[ethyl-(6-hydrazinyl-6-oxohexyl)amino]-2-oxochromen-3-yl]thiophene-2,4-disulfonic acid?
The IUPAC name of 5-[7-[ethyl-(6-hydrazinyl-6-oxohexyl)amino]-2-oxochromen-3-yl]thiophene-2,4-disulfonic acid (CID 130421637) is 5-[7-[ethyl-(6-hydrazinyl-6-oxohexyl)amino]-2-oxochromen-3-yl]thiophene-2,4-disulfonic acid.
What is the SMILES notation for 5-[7-[ethyl-(6-hydrazinyl-6-oxohexyl)amino]-2-oxochromen-3-yl]thiophene-2,4-disulfonic acid?
The canonical SMILES for 5-[7-[ethyl-(6-hydrazinyl-6-oxohexyl)amino]-2-oxochromen-3-yl]thiophene-2,4-disulfonic acid is CCN(CCCCCC(=O)NN)c1ccc2cc(-c3sc(S(=O)(=O)O)cc3S(=O)(=O)O)c(=O)oc2c1.
What is the InChIKey of 5-[7-[ethyl-(6-hydrazinyl-6-oxohexyl)amino]-2-oxochromen-3-yl]thiophene-2,4-disulfonic acid?
The InChIKey is OZXOWJVAOIYEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O9S3/c1-2-24(9-5-3-4-6-18(25)23-22)14-8-7-13-10-15(21(26)33-16(13)11-14)20-17(35(27,28)29)12-19(34-20)36(30,31)32/h7-8,10-12H,2-6,9,22H2,1H3,(H,23,25)(H,27,28,29)(H,30,31,32).
What are the key properties of 5-[7-[ethyl-(6-hydrazinyl-6-oxohexyl)amino]-2-oxochromen-3-yl]thiophene-2,4-disulfonic acid?
5-[7-[ethyl-(6-hydrazinyl-6-oxohexyl)amino]-2-oxochromen-3-yl]thiophene-2,4-disulfonic acid has a molecular weight of 559.64 g/mol, XLogP of 2.39, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[ethyl-(6-hydrazinyl-6-oxohexyl)amino]-2-oxochromen-3-yl]thiophene-2,4-disulfonic acid is sourced from PubChem (CID 130421637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).