(2,5-dioxopyrrolidin-1-yl) 6-[[1-[(4E,6E,8E)-2-methyl-8-(1,1,3-trimethylbenzo[e]indol-2-ylidene)octa-4,6-dien-2-yl]naphthalen-2-yl]amino]hexanoate

C44H49N3O4 — CID 144847971

About (2,5-dioxopyrrolidin-1-yl) 6-[[1-[(4E,6E,8E)-2-methyl-8-(1,1,3-trimethylbenzo[e]indol-2-ylidene)octa-4,6-dien-2-yl]naphthalen-2-yl]amino]hexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[[1-[(4E,6E,8E)-2-methyl-8-(1,1,3-trimethylbenzo[e]indol-2-ylidene)octa-4,6-dien-2-yl]naphthalen-2-yl]amino]hexanoate (PubChem CID 144847971) has the molecular formula C44H49N3O4 and a molecular weight of 683.89 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[[1-[(4E,6E,8E)-2-methyl-8-(1,1,3-trimethylbenzo[e]indol-2-ylidene)octa-4,6-dien-2-yl]naphthalen-2-yl]amino]hexanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 6-[[1-[(4E,6E,8E)-2-methyl-8-(1,1,3-trimethylbenzo[e]indol-2-ylidene)octa-4,6-dien-2-yl]naphthalen-2-yl]amino]hexanoate
• PubChem CID: 144847971
• Molecular Formula: C44H49N3O4
• Molecular Weight: 683.89 g/mol
• Exact Mass: 683.37
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 6-[[1-[(4E,6E,8E)-2-methyl-8-(1,1,3-trimethylbenzo[e]indol-2-ylidene)octa-4,6-dien-2-yl]naphthalen-2-yl]amino]hexanoate
• SMILES: CN1/C(=C/C=C/C=C/CC(C)(C)c2c(NCCCCCC(=O)ON3C(=O)CCC3=O)ccc3ccccc23)C(C)(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C44H49N3O4/c1-43(2,29-15-7-6-9-21-37-44(3,4)42-34-20-14-12-18-32(34)24-26-36(42)46(37)5)41-33-19-13-11-17-31(33)23-25-35(41)45-30-16-8-10-22-40(50)51-47-38(48)27-28-39(47)49/h6-7,9,11-15,17-21,23-26,45H,8,10,16,22,27-30H2,1-5H3/b9-6+,15-7+,37-21+
• InChIKey: XWJDVJMUMNDECF-WUGMUAFOSA-N
• XLogP: 9.66
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.89
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[1-[(4E,6E,8E)-2-methyl-8-(1,1,3-trimethylbenzo[e]indol-2-ylidene)octa-4,6-dien-2-yl]naphthalen-2-yl]amino]hexanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[1-[(4E,6E,8E)-2-methyl-8-(1,1,3-trimethylbenzo[e]indol-2-ylidene)octa-4,6-dien-2-yl]naphthalen-2-yl]amino]hexanoate (CID 144847971) is (2,5-dioxopyrrolidin-1-yl) 6-[[1-[(4E,6E,8E)-2-methyl-8-(1,1,3-trimethylbenzo[e]indol-2-ylidene)octa-4,6-dien-2-yl]naphthalen-2-yl]amino]hexanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[[1-[(4E,6E,8E)-2-methyl-8-(1,1,3-trimethylbenzo[e]indol-2-ylidene)octa-4,6-dien-2-yl]naphthalen-2-yl]amino]hexanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[[1-[(4E,6E,8E)-2-methyl-8-(1,1,3-trimethylbenzo[e]indol-2-ylidene)octa-4,6-dien-2-yl]naphthalen-2-yl]amino]hexanoate is CN1/C(=C/C=C/C=C/CC(C)(C)c2c(NCCCCCC(=O)ON3C(=O)CCC3=O)ccc3ccccc23)C(C)(C)c2c1ccc1ccccc21.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[[1-[(4E,6E,8E)-2-methyl-8-(1,1,3-trimethylbenzo[e]indol-2-ylidene)octa-4,6-dien-2-yl]naphthalen-2-yl]amino]hexanoate?

The InChIKey is XWJDVJMUMNDECF-WUGMUAFOSA-N. The full InChI is InChI=1S/C44H49N3O4/c1-43(2,29-15-7-6-9-21-37-44(3,4)42-34-20-14-12-18-32(34)24-26-36(42)46(37)5)41-33-19-13-11-17-31(33)23-25-35(41)45-30-16-8-10-22-40(50)51-47-38(48)27-28-39(47)49/h6-7,9,11-15,17-21,23-26,45H,8,10,16,22,27-30H2,1-5H3/b9-6+,15-7+,37-21+.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[[1-[(4E,6E,8E)-2-methyl-8-(1,1,3-trimethylbenzo[e]indol-2-ylidene)octa-4,6-dien-2-yl]naphthalen-2-yl]amino]hexanoate?

(2,5-dioxopyrrolidin-1-yl) 6-[[1-[(4E,6E,8E)-2-methyl-8-(1,1,3-trimethylbenzo[e]indol-2-ylidene)octa-4,6-dien-2-yl]naphthalen-2-yl]amino]hexanoate has a molecular weight of 683.89 g/mol, XLogP of 9.66, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 6-[[1-[(4E,6E,8E)-2-methyl-8-(1,1,3-trimethylbenzo[e]indol-2-ylidene)octa-4,6-dien-2-yl]naphthalen-2-yl]amino]hexanoate is sourced from PubChem (CID 144847971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).