(2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-3,3-dimethyl-2-[(2Z)-2-[3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indol-1-yl]hexanoate

C41H48N3O4+ — CID 167994912

About (2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-3,3-dimethyl-2-[(2Z)-2-[3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indol-1-yl]hexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-3,3-dimethyl-2-[(2Z)-2-[3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indol-1-yl]hexanoate (PubChem CID 167994912) has the molecular formula C41H48N3O4+ and a molecular weight of 646.85 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-3,3-dimethyl-2-[(2Z)-2-[3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indol-1-yl]hexanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-3,3-dimethyl-2-[(2Z)-2-[3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indol-1-yl]hexanoate
• PubChem CID: 167994912
• Molecular Formula: C41H48N3O4+
• Molecular Weight: 646.85 g/mol
• Exact Mass: 646.36
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-3,3-dimethyl-2-[(2Z)-2-[3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indol-1-yl]hexanoate
• SMILES: C[N+]1=C(/C=C/C2=C/C(=C\C=C3/N(CCCCCC(=O)ON4C(=O)CCC4=O)c4ccccc4C3(C)C)CCC2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C41H48N3O4/c1-40(2)31-16-8-10-18-33(31)42(5)35(40)23-21-29-14-13-15-30(28-29)22-24-36-41(3,4)32-17-9-11-19-34(32)43(36)27-12-6-7-20-39(47)48-44-37(45)25-26-38(44)46/h8-11,16-19,21-24,28H,6-7,12-15,20,25-27H2,1-5H3/q+1
• InChIKey: QPQDKHRHGUWXPD-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 69.93 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.85
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-3,3-dimethyl-2-[(2Z)-2-[3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indol-1-yl]hexanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-3,3-dimethyl-2-[(2Z)-2-[3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indol-1-yl]hexanoate (CID 167994912) is (2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-3,3-dimethyl-2-[(2Z)-2-[3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indol-1-yl]hexanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-3,3-dimethyl-2-[(2Z)-2-[3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indol-1-yl]hexanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-3,3-dimethyl-2-[(2Z)-2-[3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indol-1-yl]hexanoate is C[N+]1=C(/C=C/C2=C/C(=C\C=C3/N(CCCCCC(=O)ON4C(=O)CCC4=O)c4ccccc4C3(C)C)CCC2)C(C)(C)c2ccccc21.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-3,3-dimethyl-2-[(2Z)-2-[3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indol-1-yl]hexanoate?

The InChIKey is QPQDKHRHGUWXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48N3O4/c1-40(2)31-16-8-10-18-33(31)42(5)35(40)23-21-29-14-13-15-30(28-29)22-24-36-41(3,4)32-17-9-11-19-34(32)43(36)27-12-6-7-20-39(47)48-44-37(45)25-26-38(44)46/h8-11,16-19,21-24,28H,6-7,12-15,20,25-27H2,1-5H3/q+1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-3,3-dimethyl-2-[(2Z)-2-[3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indol-1-yl]hexanoate?

(2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-3,3-dimethyl-2-[(2Z)-2-[3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indol-1-yl]hexanoate has a molecular weight of 646.85 g/mol, XLogP of 8.13, 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-[(2Z)-2-[3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indol-1-yl]hexanoate is sourced from PubChem (CID 167994912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).