(2E)-1-(1-ethylpyridin-1-ium-2-carbonyl)-2-[1-[1-[4-[2-[(2E)-2-[1-(1-ethylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-3-oxoindole-1-carbonyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-2-carbonyl]-3-oxoindol-2-ylidene]indol-3-one

C64H50N8O8+4 — CID 156514985

IUPAC(2E)-1-(1-ethylpyridin-1-ium-2-carbonyl)-2-[1-[1-[4-[2-[(2E)-2-[1-(1-ethylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-3-oxoindole-1-carbonyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-2-carbonyl]-3-oxoindol-2-ylidene]indol-3-one
SMILESCC[n+]1ccccc1C(=O)N1/C(=C2\C(=O)c3ccccc3N2C(=O)c2cccc[n+]2CCCC[n+]2ccccc2C(=O)N2/C(=C3\C(=O)c4ccccc4N3C(=O)c3cccc[n+]3CC)C(=O)c3ccccc32)C(=O)c2ccccc21
InChIInChI=1S/C64H50N8O8/c1-3-65-35-17-13-31-49(65)61(77)69-45-27-9-5-23-41(45)57(73)53(69)55-59(75)43-25-7-11-29-47(43)71(55)63(79)51-33-15-19-37-67(51)39-21-22-40-68-38-20-16-34-52(68)64(80)72-48-30-12-8-26-44(48)60(76)56(72)54-58(74)42-24-6-10-28-46(42)70(54)62(78)50-32-14-18-36-66(50)4-2/h5-20,23-38H,3-4,21-22,39-40H2,1-2H3/q+4/b55-53+,56-54+
InChIKeyVDWBCAOCHIILOH-DSZBTAPASA-N
MW1059.15 g/mol
LogP7.55
Rot. Bonds11

About (2E)-1-(1-ethylpyridin-1-ium-2-carbonyl)-2-[1-[1-[4-[2-[(2E)-2-[1-(1-ethylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-3-oxoindole-1-carbonyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-2-carbonyl]-3-oxoindol-2-ylidene]indol-3-one

(2E)-1-(1-ethylpyridin-1-ium-2-carbonyl)-2-[1-[1-[4-[2-[(2E)-2-[1-(1-ethylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-3-oxoindole-1-carbonyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-2-carbonyl]-3-oxoindol-2-ylidene]indol-3-one (PubChem CID 156514985) has the molecular formula C64H50N8O8+4 and a molecular weight of 1059.15 g/mol. Its IUPAC name is (2E)-1-(1-ethylpyridin-1-ium-2-carbonyl)-2-[1-[1-[4-[2-[(2E)-2-[1-(1-ethylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-3-oxoindole-1-carbonyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-2-carbonyl]-3-oxoindol-2-ylidene]indol-3-one.

Molecular Properties

Compound Name(2E)-1-(1-ethylpyridin-1-ium-2-carbonyl)-2-[1-[1-[4-[2-[(2E)-2-[1-(1-ethylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-3-oxoindole-1-carbonyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-2-carbonyl]-3-oxoindol-2-ylidene]indol-3-one
PubChem CID156514985
Molecular FormulaC64H50N8O8+4
Molecular Weight1059.15 g/mol
Exact Mass1058.37
IUPAC Name(2E)-1-(1-ethylpyridin-1-ium-2-carbonyl)-2-[1-[1-[4-[2-[(2E)-2-[1-(1-ethylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-3-oxoindole-1-carbonyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-2-carbonyl]-3-oxoindol-2-ylidene]indol-3-one
SMILESCC[n+]1ccccc1C(=O)N1/C(=C2\C(=O)c3ccccc3N2C(=O)c2cccc[n+]2CCCC[n+]2ccccc2C(=O)N2/C(=C3\C(=O)c4ccccc4N3C(=O)c3cccc[n+]3CC)C(=O)c3ccccc32)C(=O)c2ccccc21
InChIInChI=1S/C64H50N8O8/c1-3-65-35-17-13-31-49(65)61(77)69-45-27-9-5-23-41(45)57(73)53(69)55-59(75)43-25-7-11-29-47(43)71(55)63(79)51-33-15-19-37-67(51)39-21-22-40-68-38-20-16-34-52(68)64(80)72-48-30-12-8-26-44(48)60(76)56(72)54-58(74)42-24-6-10-28-46(42)70(54)62(78)50-32-14-18-36-66(50)4-2/h5-20,23-38H,3-4,21-22,39-40H2,1-2H3/q+4/b55-53+,56-54+
InChIKeyVDWBCAOCHIILOH-DSZBTAPASA-N
XLogP7.55
TPSA165.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001059.15
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_E(44)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2E)-1-(1-ethylpyridin-1-ium-2-carbonyl)-2-[1-[1-[4-[2-[(2E)-2-[1-(1-ethylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-3-oxoindole-1-carbonyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-2-carbonyl]-3-oxoindol-2-ylidene]indol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-1-(1-ethylpyridin-1-ium-2-carbonyl)-2-[1-[1-[4-[2-[(2E)-2-[1-(1-ethylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-3-oxoindole-1-carbonyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-2-carbonyl]-3-oxoindol-2-ylidene]indol-3-one?
The IUPAC name of (2E)-1-(1-ethylpyridin-1-ium-2-carbonyl)-2-[1-[1-[4-[2-[(2E)-2-[1-(1-ethylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-3-oxoindole-1-carbonyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-2-carbonyl]-3-oxoindol-2-ylidene]indol-3-one (CID 156514985) is (2E)-1-(1-ethylpyridin-1-ium-2-carbonyl)-2-[1-[1-[4-[2-[(2E)-2-[1-(1-ethylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-3-oxoindole-1-carbonyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-2-carbonyl]-3-oxoindol-2-ylidene]indol-3-one.
What is the SMILES notation for (2E)-1-(1-ethylpyridin-1-ium-2-carbonyl)-2-[1-[1-[4-[2-[(2E)-2-[1-(1-ethylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-3-oxoindole-1-carbonyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-2-carbonyl]-3-oxoindol-2-ylidene]indol-3-one?
The canonical SMILES for (2E)-1-(1-ethylpyridin-1-ium-2-carbonyl)-2-[1-[1-[4-[2-[(2E)-2-[1-(1-ethylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-3-oxoindole-1-carbonyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-2-carbonyl]-3-oxoindol-2-ylidene]indol-3-one is CC[n+]1ccccc1C(=O)N1/C(=C2\C(=O)c3ccccc3N2C(=O)c2cccc[n+]2CCCC[n+]2ccccc2C(=O)N2/C(=C3\C(=O)c4ccccc4N3C(=O)c3cccc[n+]3CC)C(=O)c3ccccc32)C(=O)c2ccccc21.
What is the InChIKey of (2E)-1-(1-ethylpyridin-1-ium-2-carbonyl)-2-[1-[1-[4-[2-[(2E)-2-[1-(1-ethylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-3-oxoindole-1-carbonyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-2-carbonyl]-3-oxoindol-2-ylidene]indol-3-one?
The InChIKey is VDWBCAOCHIILOH-DSZBTAPASA-N. The full InChI is InChI=1S/C64H50N8O8/c1-3-65-35-17-13-31-49(65)61(77)69-45-27-9-5-23-41(45)57(73)53(69)55-59(75)43-25-7-11-29-47(43)71(55)63(79)51-33-15-19-37-67(51)39-21-22-40-68-38-20-16-34-52(68)64(80)72-48-30-12-8-26-44(48)60(76)56(72)54-58(74)42-24-6-10-28-46(42)70(54)62(78)50-32-14-18-36-66(50)4-2/h5-20,23-38H,3-4,21-22,39-40H2,1-2H3/q+4/b55-53+,56-54+.
What are the key properties of (2E)-1-(1-ethylpyridin-1-ium-2-carbonyl)-2-[1-[1-[4-[2-[(2E)-2-[1-(1-ethylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-3-oxoindole-1-carbonyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-2-carbonyl]-3-oxoindol-2-ylidene]indol-3-one?
(2E)-1-(1-ethylpyridin-1-ium-2-carbonyl)-2-[1-[1-[4-[2-[(2E)-2-[1-(1-ethylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-3-oxoindole-1-carbonyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-2-carbonyl]-3-oxoindol-2-ylidene]indol-3-one has a molecular weight of 1059.15 g/mol, XLogP of 7.55, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-(1-ethylpyridin-1-ium-2-carbonyl)-2-[1-[1-[4-[2-[(2E)-2-[1-(1-ethylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-3-oxoindole-1-carbonyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-2-carbonyl]-3-oxoindol-2-ylidene]indol-3-one is sourced from PubChem (CID 156514985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).