(2,5-dioxopyrrolidin-1-yl) 6-[2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate chloride

C37H44ClN3O4 — CID 24948659

IUPAC(2,5-dioxopyrrolidin-1-yl) 6-[2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate chloride
SMILESCCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)ON3C(=O)CCC3=O)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[Cl-]
InChIInChI=1S/C37H44N3O4.ClH/c1-6-38-29-19-14-12-17-27(29)36(2,3)31(38)21-9-7-10-22-32-37(4,5)28-18-13-15-20-30(28)39(32)26-16-8-11-23-35(43)44-40-33(41)24-25-34(40)42;/h7,9-10,12-15,17-22H,6,8,11,16,23-26H2,1-5H3;1H/q+1;/p-1
InChIKeyQNVXMFIPFKQFIP-UHFFFAOYSA-M
MW630.23 g/mol
LogP4.05
Rot. Bonds11

About (2,5-dioxopyrrolidin-1-yl) 6-[2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate chloride

(2,5-dioxopyrrolidin-1-yl) 6-[2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate chloride (PubChem CID 24948659) has the molecular formula C37H44ClN3O4 and a molecular weight of 630.23 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate chloride.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 6-[2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate chloride
PubChem CID24948659
Molecular FormulaC37H44ClN3O4
Molecular Weight630.23 g/mol
Exact Mass629.30
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-[2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate chloride
SMILESCCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)ON3C(=O)CCC3=O)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[Cl-]
InChIInChI=1S/C37H44N3O4.ClH/c1-6-38-29-19-14-12-17-27(29)36(2,3)31(38)21-9-7-10-22-32-37(4,5)28-18-13-15-20-30(28)39(32)26-16-8-11-23-35(43)44-40-33(41)24-25-34(40)42;/h7,9-10,12-15,17-22H,6,8,11,16,23-26H2,1-5H3;1H/q+1;/p-1
InChIKeyQNVXMFIPFKQFIP-UHFFFAOYSA-M
XLogP4.05
TPSA69.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.23
LogP ≤ 54.05
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-[2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate chloride?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate chloride (CID 24948659) is (2,5-dioxopyrrolidin-1-yl) 6-[2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate chloride.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate chloride?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate chloride is CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)ON3C(=O)CCC3=O)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[Cl-].
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate chloride?
The InChIKey is QNVXMFIPFKQFIP-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H44N3O4.ClH/c1-6-38-29-19-14-12-17-27(29)36(2,3)31(38)21-9-7-10-22-32-37(4,5)28-18-13-15-20-30(28)39(32)26-16-8-11-23-35(43)44-40-33(41)24-25-34(40)42;/h7,9-10,12-15,17-22H,6,8,11,16,23-26H2,1-5H3;1H/q+1;/p-1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate chloride?
(2,5-dioxopyrrolidin-1-yl) 6-[2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate chloride has a molecular weight of 630.23 g/mol, XLogP of 4.05, 11 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-[2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate chloride is sourced from PubChem (CID 24948659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).