[9-[5-(dimethylamino)-4-[ethyl-(4-methoxy-4-oxobutyl)amino]-2-methoxyphenyl]-6-methylperoxyxanthen-3-ylidene]-dimethylazanium;ethane;methanamine

C35H51N4O6+ — CID 143702494

About [9-[5-(dimethylamino)-4-[ethyl-(4-methoxy-4-oxobutyl)amino]-2-methoxyphenyl]-6-methylperoxyxanthen-3-ylidene]-dimethylazanium;ethane;methanamine

[9-[5-(dimethylamino)-4-[ethyl-(4-methoxy-4-oxobutyl)amino]-2-methoxyphenyl]-6-methylperoxyxanthen-3-ylidene]-dimethylazanium;ethane;methanamine (PubChem CID 143702494) has the molecular formula C35H51N4O6+ and a molecular weight of 623.82 g/mol. Its IUPAC name is [9-[5-(dimethylamino)-4-[ethyl-(4-methoxy-4-oxobutyl)amino]-2-methoxyphenyl]-6-methylperoxyxanthen-3-ylidene]-dimethylazanium;ethane;methanamine.

Molecular Properties

• Compound Name: [9-[5-(dimethylamino)-4-[ethyl-(4-methoxy-4-oxobutyl)amino]-2-methoxyphenyl]-6-methylperoxyxanthen-3-ylidene]-dimethylazanium;ethane;methanamine
• PubChem CID: 143702494
• Molecular Formula: C35H51N4O6+
• Molecular Weight: 623.82 g/mol
• Exact Mass: 623.38
• IUPAC Name: [9-[5-(dimethylamino)-4-[ethyl-(4-methoxy-4-oxobutyl)amino]-2-methoxyphenyl]-6-methylperoxyxanthen-3-ylidene]-dimethylazanium;ethane;methanamine
• SMILES: CC.CCN(CCCC(=O)OC)c1cc(OC)c(-c2c3ccc(=[N+](C)C)cc-3oc3cc(OOC)ccc23)cc1N(C)C.CN
• InChI: InChI=1S/C32H40N3O6.C2H6.CH5N/c1-9-35(16-10-11-31(36)38-7)27-20-28(37-6)25(19-26(27)34(4)5)32-23-14-12-21(33(2)3)17-29(23)40-30-18-22(41-39-8)13-15-24(30)32;2*1-2/h12-15,17-20H,9-11,16H2,1-8H3;1-2H3;2H2,1H3/q+1
• InChIKey: PBDHUJCKSWCONU-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 102.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.82
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9-[5-(dimethylamino)-4-[ethyl-(4-methoxy-4-oxobutyl)amino]-2-methoxyphenyl]-6-methylperoxyxanthen-3-ylidene]-dimethylazanium;ethane;methanamine?

The IUPAC name of [9-[5-(dimethylamino)-4-[ethyl-(4-methoxy-4-oxobutyl)amino]-2-methoxyphenyl]-6-methylperoxyxanthen-3-ylidene]-dimethylazanium;ethane;methanamine (CID 143702494) is [9-[5-(dimethylamino)-4-[ethyl-(4-methoxy-4-oxobutyl)amino]-2-methoxyphenyl]-6-methylperoxyxanthen-3-ylidene]-dimethylazanium;ethane;methanamine.

What is the SMILES notation for [9-[5-(dimethylamino)-4-[ethyl-(4-methoxy-4-oxobutyl)amino]-2-methoxyphenyl]-6-methylperoxyxanthen-3-ylidene]-dimethylazanium;ethane;methanamine?

The canonical SMILES for [9-[5-(dimethylamino)-4-[ethyl-(4-methoxy-4-oxobutyl)amino]-2-methoxyphenyl]-6-methylperoxyxanthen-3-ylidene]-dimethylazanium;ethane;methanamine is CC.CCN(CCCC(=O)OC)c1cc(OC)c(-c2c3ccc(=[N+](C)C)cc-3oc3cc(OOC)ccc23)cc1N(C)C.CN.

What is the InChIKey of [9-[5-(dimethylamino)-4-[ethyl-(4-methoxy-4-oxobutyl)amino]-2-methoxyphenyl]-6-methylperoxyxanthen-3-ylidene]-dimethylazanium;ethane;methanamine?

The InChIKey is PBDHUJCKSWCONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N3O6.C2H6.CH5N/c1-9-35(16-10-11-31(36)38-7)27-20-28(37-6)25(19-26(27)34(4)5)32-23-14-12-21(33(2)3)17-29(23)40-30-18-22(41-39-8)13-15-24(30)32;2*1-2/h12-15,17-20H,9-11,16H2,1-8H3;1-2H3;2H2,1H3/q+1;;.

What are the key properties of [9-[5-(dimethylamino)-4-[ethyl-(4-methoxy-4-oxobutyl)amino]-2-methoxyphenyl]-6-methylperoxyxanthen-3-ylidene]-dimethylazanium;ethane;methanamine?

[9-[5-(dimethylamino)-4-[ethyl-(4-methoxy-4-oxobutyl)amino]-2-methoxyphenyl]-6-methylperoxyxanthen-3-ylidene]-dimethylazanium;ethane;methanamine has a molecular weight of 623.82 g/mol, XLogP of 5.63, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[5-(dimethylamino)-4-[ethyl-(4-methoxy-4-oxobutyl)amino]-2-methoxyphenyl]-6-methylperoxyxanthen-3-ylidene]-dimethylazanium;ethane;methanamine is sourced from PubChem (CID 143702494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).