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

C36H42N3O4+ — CID 71581510

IUPAC(2,5-dioxopyrrolidin-1-yl) 6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoate
SMILESC[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)ON3C(=O)CCC3=O)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
InChIInChI=1S/C36H42N3O4/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/q+1
InChIKeyOWMIURDWWPKMEF-UHFFFAOYSA-N
MW580.75 g/mol
LogP6.65
Rot. Bonds10

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

(2,5-dioxopyrrolidin-1-yl) 6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoate (PubChem CID 71581510) has the molecular formula C36H42N3O4+ and a molecular weight of 580.75 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoate
PubChem CID71581510
Molecular FormulaC36H42N3O4+
Molecular Weight580.75 g/mol
Exact Mass580.32
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoate
SMILESC[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)ON3C(=O)CCC3=O)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
InChIInChI=1S/C36H42N3O4/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/q+1
InChIKeyOWMIURDWWPKMEF-UHFFFAOYSA-N
XLogP6.65
TPSA69.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.75
LogP ≤ 56.65
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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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoate (CID 71581510) is (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoate 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.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoate?
The InChIKey is OWMIURDWWPKMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N3O4/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/q+1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoate?
(2,5-dioxopyrrolidin-1-yl) 6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoate has a molecular weight of 580.75 g/mol, XLogP of 6.65, 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-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoate is sourced from PubChem (CID 71581510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).