[2-tert-butyl-4-[2-[7-[5-carboxypentyl(ethyl)amino]-2-oxochromen-3-yl]ethenyl]chromen-7-ylidene]-ethyl-sulfoazanium

C34H41N2O8S+ — CID 173054466

IUPAC[2-tert-butyl-4-[2-[7-[5-carboxypentyl(ethyl)amino]-2-oxochromen-3-yl]ethenyl]chromen-7-ylidene]-ethyl-sulfoazanium
SMILESCCN(CCCCCC(=O)O)c1ccc2cc(C=Cc3cc(C(C)(C)C)oc4cc(=[N+](CC)S(=O)(=O)O)ccc3-4)c(=O)oc2c1
InChIInChI=1S/C34H40N2O8S/c1-6-35(18-10-8-9-11-32(37)38)26-15-14-24-19-25(33(39)44-29(24)21-26)13-12-23-20-31(34(3,4)5)43-30-22-27(16-17-28(23)30)36(7-2)45(40,41)42/h12-17,19-22H,6-11,18H2,1-5H3,(H-,37,38,40,41,42)/p+1
InChIKeyLSXWOSNMZCYQTM-UHFFFAOYSA-O
MW637.78 g/mol
LogP6.02
Rot. Bonds12

About [2-tert-butyl-4-[2-[7-[5-carboxypentyl(ethyl)amino]-2-oxochromen-3-yl]ethenyl]chromen-7-ylidene]-ethyl-sulfoazanium

[2-tert-butyl-4-[2-[7-[5-carboxypentyl(ethyl)amino]-2-oxochromen-3-yl]ethenyl]chromen-7-ylidene]-ethyl-sulfoazanium (PubChem CID 173054466) has the molecular formula C34H41N2O8S+ and a molecular weight of 637.78 g/mol. Its IUPAC name is [2-tert-butyl-4-[2-[7-[5-carboxypentyl(ethyl)amino]-2-oxochromen-3-yl]ethenyl]chromen-7-ylidene]-ethyl-sulfoazanium.

Molecular Properties

Compound Name[2-tert-butyl-4-[2-[7-[5-carboxypentyl(ethyl)amino]-2-oxochromen-3-yl]ethenyl]chromen-7-ylidene]-ethyl-sulfoazanium
PubChem CID173054466
Molecular FormulaC34H41N2O8S+
Molecular Weight637.78 g/mol
Exact Mass637.26
IUPAC Name[2-tert-butyl-4-[2-[7-[5-carboxypentyl(ethyl)amino]-2-oxochromen-3-yl]ethenyl]chromen-7-ylidene]-ethyl-sulfoazanium
SMILESCCN(CCCCCC(=O)O)c1ccc2cc(C=Cc3cc(C(C)(C)C)oc4cc(=[N+](CC)S(=O)(=O)O)ccc3-4)c(=O)oc2c1
InChIInChI=1S/C34H40N2O8S/c1-6-35(18-10-8-9-11-32(37)38)26-15-14-24-19-25(33(39)44-29(24)21-26)13-12-23-20-31(34(3,4)5)43-30-22-27(16-17-28(23)30)36(7-2)45(40,41)42/h12-17,19-22H,6-11,18H2,1-5H3,(H-,37,38,40,41,42)/p+1
InChIKeyLSXWOSNMZCYQTM-UHFFFAOYSA-O
XLogP6.02
TPSA141.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.78
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(5-carboxypentyl)-6-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-3-sulfonate
CID 91992744
[4-tert-butyl-2-[2-[7-[ethyl(sulfo)amino]-2-oxochromen-3-yl]ethenyl]chromen-7-ylidene]-diethylazanium
CID 173054464
6-[5-bromo-2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid
CID 72530932
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
carboxymethyl(trimethyl)azanium;1-(5-carboxypentyl)-6-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-3-sulfonate
CID 86589117
6-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid
CID 175678563
6-[2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-8-methylquinolin-1-ium-1-yl]hexanoic acid bromide
CID 173237871
6-[4-[7-(diethylamino)-2-oxochromen-3-yl]pyridin-1-ium-1-yl]hexanoic acid bromide
CID 135222076
5-[7-[ethyl-(6-hydrazinyl-6-oxohexyl)amino]-2-oxochromen-3-yl]thiophene-2,4-disulfonic acid
CID 130421637
1-(5-carboxypentyl)-4-[2-[6-(diethylamino)-1-benzofuran-2-yl]ethenyl]pyridin-1-ium-3-sulfonate
CID 72515346
[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

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-4-[2-[7-[5-carboxypentyl(ethyl)amino]-2-oxochromen-3-yl]ethenyl]chromen-7-ylidene]-ethyl-sulfoazanium?
The IUPAC name of [2-tert-butyl-4-[2-[7-[5-carboxypentyl(ethyl)amino]-2-oxochromen-3-yl]ethenyl]chromen-7-ylidene]-ethyl-sulfoazanium (CID 173054466) is [2-tert-butyl-4-[2-[7-[5-carboxypentyl(ethyl)amino]-2-oxochromen-3-yl]ethenyl]chromen-7-ylidene]-ethyl-sulfoazanium.
What is the SMILES notation for [2-tert-butyl-4-[2-[7-[5-carboxypentyl(ethyl)amino]-2-oxochromen-3-yl]ethenyl]chromen-7-ylidene]-ethyl-sulfoazanium?
The canonical SMILES for [2-tert-butyl-4-[2-[7-[5-carboxypentyl(ethyl)amino]-2-oxochromen-3-yl]ethenyl]chromen-7-ylidene]-ethyl-sulfoazanium is CCN(CCCCCC(=O)O)c1ccc2cc(C=Cc3cc(C(C)(C)C)oc4cc(=[N+](CC)S(=O)(=O)O)ccc3-4)c(=O)oc2c1.
What is the InChIKey of [2-tert-butyl-4-[2-[7-[5-carboxypentyl(ethyl)amino]-2-oxochromen-3-yl]ethenyl]chromen-7-ylidene]-ethyl-sulfoazanium?
The InChIKey is LSXWOSNMZCYQTM-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H40N2O8S/c1-6-35(18-10-8-9-11-32(37)38)26-15-14-24-19-25(33(39)44-29(24)21-26)13-12-23-20-31(34(3,4)5)43-30-22-27(16-17-28(23)30)36(7-2)45(40,41)42/h12-17,19-22H,6-11,18H2,1-5H3,(H-,37,38,40,41,42)/p+1.
What are the key properties of [2-tert-butyl-4-[2-[7-[5-carboxypentyl(ethyl)amino]-2-oxochromen-3-yl]ethenyl]chromen-7-ylidene]-ethyl-sulfoazanium?
[2-tert-butyl-4-[2-[7-[5-carboxypentyl(ethyl)amino]-2-oxochromen-3-yl]ethenyl]chromen-7-ylidene]-ethyl-sulfoazanium has a molecular weight of 637.78 g/mol, XLogP of 6.02, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-4-[2-[7-[5-carboxypentyl(ethyl)amino]-2-oxochromen-3-yl]ethenyl]chromen-7-ylidene]-ethyl-sulfoazanium is sourced from PubChem (CID 173054466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).