(2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoate bromide

C36H42BrN3O4 — CID 112758608

IUPAC(2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoate bromide
SMILESC[N+]1=C(/C=C/C=C/C=C2\N(CCCCCC(=O)ON3C(=O)CCC3=O)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[Br-]
InChIInChI=1S/C36H42N3O4.BrH/c1-35(2)26-16-11-13-18-28(26)37(5)30(35)20-8-6-9-21-31-36(3,4)27-17-12-14-19-29(27)38(31)25-15-7-10-22-34(42)43-39-32(40)23-24-33(39)41;/h6,8-9,11-14,16-21H,7,10,15,22-25H2,1-5H3;1H/q+1;/p-1
InChIKeyRYPKNZBTUJEYDG-UHFFFAOYSA-M
MW660.65 g/mol
LogP3.66
Rot. Bonds10

About (2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoate bromide

(2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoate bromide (PubChem CID 112758608) has the molecular formula C36H42BrN3O4 and a molecular weight of 660.65 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoate bromide.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoate bromide
PubChem CID112758608
Molecular FormulaC36H42BrN3O4
Molecular Weight660.65 g/mol
Exact Mass659.24
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoate bromide
SMILESC[N+]1=C(/C=C/C=C/C=C2\N(CCCCCC(=O)ON3C(=O)CCC3=O)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[Br-]
InChIInChI=1S/C36H42N3O4.BrH/c1-35(2)26-16-11-13-18-28(26)37(5)30(35)20-8-6-9-21-31-36(3,4)27-17-12-14-19-29(27)38(31)25-15-7-10-22-34(42)43-39-32(40)23-24-33(39)41;/h6,8-9,11-14,16-21H,7,10,15,22-25H2,1-5H3;1H/q+1;/p-1
InChIKeyRYPKNZBTUJEYDG-UHFFFAOYSA-M
XLogP3.66
TPSA69.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.65
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl 6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(6-methoxy-6-oxohexyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoate bromide
CID 56951571
Cy7 bis-acid
CID 25205012
6-[(2E)-2-[(2E)-2-[5-[(E)-2-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid
CID 153278712
NIR-641 N-succinimidyl ester
CID 16218794
Cy5.5 NHS ester
CID 52918949
6-[(2Z)-3,3-Dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoic acid;bromide
CID 112758624
Cyanine5 carboxylic acid (bromide)
CID 118705405
Cy5 NHS Ester
CID 126969923
Cyanine5.5 NHS ester (chloride)
CID 154703074
6-[2-[2-[3-[2-[1-(5-Carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide
CID 75089758
1-(5-Carboxypentyl)-2-(2-(3-(2-(1-(5-carboxypentyl)-3,3-dimethylindolin-2-ylidene)ethylidene)-2-chlorocyclohex-1-en-1-yl)vinyl)-3,3-dimethyl-3H-indol-1-ium bromide
CID 45100707
Potassium;2-[3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 4179816

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoate bromide?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoate bromide (CID 112758608) is (2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoate bromide.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoate bromide?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoate bromide is C[N+]1=C(/C=C/C=C/C=C2\N(CCCCCC(=O)ON3C(=O)CCC3=O)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[Br-].
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoate bromide?
The InChIKey is RYPKNZBTUJEYDG-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H42N3O4.BrH/c1-35(2)26-16-11-13-18-28(26)37(5)30(35)20-8-6-9-21-31-36(3,4)27-17-12-14-19-29(27)38(31)25-15-7-10-22-34(42)43-39-32(40)23-24-33(39)41;/h6,8-9,11-14,16-21H,7,10,15,22-25H2,1-5H3;1H/q+1;/p-1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoate bromide?
(2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoate bromide has a molecular weight of 660.65 g/mol, XLogP of 3.66, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoate bromide is sourced from PubChem (CID 112758608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).