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

C44H46ClN3O4 — CID 52918949

IUPAC(2,5-dioxopyrrolidin-1-yl) 6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoate chloride
SMILESC[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)ON3C(=O)CCC3=O)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.[Cl-]
InChIInChI=1S/C44H46N3O4.ClH/c1-43(2)36(45(5)34-25-23-30-16-11-13-18-32(30)41(34)43)20-8-6-9-21-37-44(3,4)42-33-19-14-12-17-31(33)24-26-35(42)46(37)29-15-7-10-22-40(50)51-47-38(48)27-28-39(47)49;/h6,8-9,11-14,16-21,23-26H,7,10,15,22,27-29H2,1-5H3;1H/q+1;/p-1
InChIKeySWLMDNMICOSZPR-UHFFFAOYSA-M
MW716.32 g/mol
LogP5.96
Rot. Bonds10

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

(2,5-dioxopyrrolidin-1-yl) 6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoate chloride (PubChem CID 52918949) has the molecular formula C44H46ClN3O4 and a molecular weight of 716.32 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoate chloride.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoate chloride
PubChem CID52918949
Molecular FormulaC44H46ClN3O4
Molecular Weight716.32 g/mol
Exact Mass715.32
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoate chloride
SMILESC[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)ON3C(=O)CCC3=O)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.[Cl-]
InChIInChI=1S/C44H46N3O4.ClH/c1-43(2)36(45(5)34-25-23-30-16-11-13-18-32(30)41(34)43)20-8-6-9-21-37-44(3,4)42-33-19-14-12-17-31(33)24-26-35(42)46(37)29-15-7-10-22-40(50)51-47-38(48)27-28-39(47)49;/h6,8-9,11-14,16-21,23-26H,7,10,15,22,27-29H2,1-5H3;1H/q+1;/p-1
InChIKeySWLMDNMICOSZPR-UHFFFAOYSA-M
XLogP5.96
TPSA69.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.32
LogP ≤ 55.96
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)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoate chloride?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoate chloride (CID 52918949) is (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoate chloride.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoate chloride?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoate chloride is C[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)ON3C(=O)CCC3=O)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.[Cl-].
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoate chloride?
The InChIKey is SWLMDNMICOSZPR-UHFFFAOYSA-M. The full InChI is InChI=1S/C44H46N3O4.ClH/c1-43(2)36(45(5)34-25-23-30-16-11-13-18-32(30)41(34)43)20-8-6-9-21-37-44(3,4)42-33-19-14-12-17-31(33)24-26-35(42)46(37)29-15-7-10-22-40(50)51-47-38(48)27-28-39(47)49;/h6,8-9,11-14,16-21,23-26H,7,10,15,22,27-29H2,1-5H3;1H/q+1;/p-1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoate chloride?
(2,5-dioxopyrrolidin-1-yl) 6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoate chloride has a molecular weight of 716.32 g/mol, XLogP of 5.96, 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)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoate chloride is sourced from PubChem (CID 52918949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).