[4-[[2,6-dimethoxy-4-(methylamino)phenyl]-[4-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]-2,6-dimethoxyphenyl]methylidene]-3,5-dimethoxycyclohexa-2,5-dien-1-ylidene]-dimethylazanium

C37H47N4O10+ — CID 123500311

About [4-[[2,6-dimethoxy-4-(methylamino)phenyl]-[4-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]-2,6-dimethoxyphenyl]methylidene]-3,5-dimethoxycyclohexa-2,5-dien-1-ylidene]-dimethylazanium

[4-[[2,6-dimethoxy-4-(methylamino)phenyl]-[4-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]-2,6-dimethoxyphenyl]methylidene]-3,5-dimethoxycyclohexa-2,5-dien-1-ylidene]-dimethylazanium (PubChem CID 123500311) has the molecular formula C37H47N4O10+ and a molecular weight of 707.80 g/mol. Its IUPAC name is [4-[[2,6-dimethoxy-4-(methylamino)phenyl]-[4-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]-2,6-dimethoxyphenyl]methylidene]-3,5-dimethoxycyclohexa-2,5-dien-1-ylidene]-dimethylazanium.

Molecular Properties

• Compound Name: [4-[[2,6-dimethoxy-4-(methylamino)phenyl]-[4-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]-2,6-dimethoxyphenyl]methylidene]-3,5-dimethoxycyclohexa-2,5-dien-1-ylidene]-dimethylazanium
• PubChem CID: 123500311
• Molecular Formula: C37H47N4O10+
• Molecular Weight: 707.80 g/mol
• Exact Mass: 707.33
• IUPAC Name: [4-[[2,6-dimethoxy-4-(methylamino)phenyl]-[4-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]-2,6-dimethoxyphenyl]methylidene]-3,5-dimethoxycyclohexa-2,5-dien-1-ylidene]-dimethylazanium
• SMILES: CNc1cc(OC)c(C(=C2C(OC)=CC(=[N+](C)C)C=C2OC)c2c(OC)cc(N(C)CCCC(=O)ON3C(=O)CCC3=O)cc2OC)c(OC)c1
• InChI: InChI=1S/C37H46N4O10/c1-38-22-16-25(45-5)34(26(17-22)46-6)37(35-27(47-7)18-23(39(2)3)19-28(35)48-8)36-29(49-9)20-24(21-30(36)50-10)40(4)15-11-12-33(44)51-41-31(42)13-14-32(41)43/h16-21H,11-15H2,1-10H3/p+1
• InChIKey: CNLUPZDCERMZFW-UHFFFAOYSA-O
• XLogP: 4.18
• TPSA: 137.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.80
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 [4-[[2,6-dimethoxy-4-(methylamino)phenyl]-[4-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]-2,6-dimethoxyphenyl]methylidene]-3,5-dimethoxycyclohexa-2,5-dien-1-ylidene]-dimethylazanium?

The IUPAC name of [4-[[2,6-dimethoxy-4-(methylamino)phenyl]-[4-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]-2,6-dimethoxyphenyl]methylidene]-3,5-dimethoxycyclohexa-2,5-dien-1-ylidene]-dimethylazanium (CID 123500311) is [4-[[2,6-dimethoxy-4-(methylamino)phenyl]-[4-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]-2,6-dimethoxyphenyl]methylidene]-3,5-dimethoxycyclohexa-2,5-dien-1-ylidene]-dimethylazanium.

What is the SMILES notation for [4-[[2,6-dimethoxy-4-(methylamino)phenyl]-[4-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]-2,6-dimethoxyphenyl]methylidene]-3,5-dimethoxycyclohexa-2,5-dien-1-ylidene]-dimethylazanium?

The canonical SMILES for [4-[[2,6-dimethoxy-4-(methylamino)phenyl]-[4-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]-2,6-dimethoxyphenyl]methylidene]-3,5-dimethoxycyclohexa-2,5-dien-1-ylidene]-dimethylazanium is CNc1cc(OC)c(C(=C2C(OC)=CC(=[N+](C)C)C=C2OC)c2c(OC)cc(N(C)CCCC(=O)ON3C(=O)CCC3=O)cc2OC)c(OC)c1.

What is the InChIKey of [4-[[2,6-dimethoxy-4-(methylamino)phenyl]-[4-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]-2,6-dimethoxyphenyl]methylidene]-3,5-dimethoxycyclohexa-2,5-dien-1-ylidene]-dimethylazanium?

The InChIKey is CNLUPZDCERMZFW-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H46N4O10/c1-38-22-16-25(45-5)34(26(17-22)46-6)37(35-27(47-7)18-23(39(2)3)19-28(35)48-8)36-29(49-9)20-24(21-30(36)50-10)40(4)15-11-12-33(44)51-41-31(42)13-14-32(41)43/h16-21H,11-15H2,1-10H3/p+1.

What are the key properties of [4-[[2,6-dimethoxy-4-(methylamino)phenyl]-[4-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]-2,6-dimethoxyphenyl]methylidene]-3,5-dimethoxycyclohexa-2,5-dien-1-ylidene]-dimethylazanium?

[4-[[2,6-dimethoxy-4-(methylamino)phenyl]-[4-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]-2,6-dimethoxyphenyl]methylidene]-3,5-dimethoxycyclohexa-2,5-dien-1-ylidene]-dimethylazanium has a molecular weight of 707.80 g/mol, XLogP of 4.18, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2,6-dimethoxy-4-(methylamino)phenyl]-[4-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]-2,6-dimethoxyphenyl]methylidene]-3,5-dimethoxycyclohexa-2,5-dien-1-ylidene]-dimethylazanium is sourced from PubChem (CID 123500311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).