[4-[[4-[[3-[dihydroxy(propan-2-yl)silyl]-2-hydroxypropyl]amino]phenyl]-[4-(dimethylamino)phenyl]methyl]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

C29H42N3O3Si+ — CID 20709957

About [4-[[4-[[3-[dihydroxy(propan-2-yl)silyl]-2-hydroxypropyl]amino]phenyl]-[4-(dimethylamino)phenyl]methyl]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

[4-[[4-[[3-[dihydroxy(propan-2-yl)silyl]-2-hydroxypropyl]amino]phenyl]-[4-(dimethylamino)phenyl]methyl]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (PubChem CID 20709957) has the molecular formula C29H42N3O3Si+ and a molecular weight of 508.76 g/mol. Its IUPAC name is [4-[[4-[[3-[dihydroxy(propan-2-yl)silyl]-2-hydroxypropyl]amino]phenyl]-[4-(dimethylamino)phenyl]methyl]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.

Molecular Properties

• Compound Name: [4-[[4-[[3-[dihydroxy(propan-2-yl)silyl]-2-hydroxypropyl]amino]phenyl]-[4-(dimethylamino)phenyl]methyl]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
• PubChem CID: 20709957
• Molecular Formula: C29H42N3O3Si+
• Molecular Weight: 508.76 g/mol
• Exact Mass: 508.30
• IUPAC Name: [4-[[4-[[3-[dihydroxy(propan-2-yl)silyl]-2-hydroxypropyl]amino]phenyl]-[4-(dimethylamino)phenyl]methyl]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
• SMILES: CC(C)[Si](O)(O)CC(O)CNc1ccc(C(c2ccc(N(C)C)cc2)C2C=CC(=[N+](C)C)C=C2)cc1
• InChI: InChI=1S/C29H42N3O3Si/c1-21(2)36(34,35)20-28(33)19-30-25-13-7-22(8-14-25)29(23-9-15-26(16-10-23)31(3)4)24-11-17-27(18-12-24)32(5)6/h7-18,21,23,28-30,33-35H,19-20H2,1-6H3/q+1
• InChIKey: UAHVRGPSVYMQDT-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 78.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.76
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[3-[dihydroxy(propan-2-yl)silyl]-2-hydroxypropyl]amino]phenyl]-[4-(dimethylamino)phenyl]methyl]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?

The IUPAC name of [4-[[4-[[3-[dihydroxy(propan-2-yl)silyl]-2-hydroxypropyl]amino]phenyl]-[4-(dimethylamino)phenyl]methyl]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (CID 20709957) is [4-[[4-[[3-[dihydroxy(propan-2-yl)silyl]-2-hydroxypropyl]amino]phenyl]-[4-(dimethylamino)phenyl]methyl]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.

What is the SMILES notation for [4-[[4-[[3-[dihydroxy(propan-2-yl)silyl]-2-hydroxypropyl]amino]phenyl]-[4-(dimethylamino)phenyl]methyl]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?

The canonical SMILES for [4-[[4-[[3-[dihydroxy(propan-2-yl)silyl]-2-hydroxypropyl]amino]phenyl]-[4-(dimethylamino)phenyl]methyl]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is CC(C)[Si](O)(O)CC(O)CNc1ccc(C(c2ccc(N(C)C)cc2)C2C=CC(=[N+](C)C)C=C2)cc1.

What is the InChIKey of [4-[[4-[[3-[dihydroxy(propan-2-yl)silyl]-2-hydroxypropyl]amino]phenyl]-[4-(dimethylamino)phenyl]methyl]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?

The InChIKey is UAHVRGPSVYMQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N3O3Si/c1-21(2)36(34,35)20-28(33)19-30-25-13-7-22(8-14-25)29(23-9-15-26(16-10-23)31(3)4)24-11-17-27(18-12-24)32(5)6/h7-18,21,23,28-30,33-35H,19-20H2,1-6H3/q+1.

What are the key properties of [4-[[4-[[3-[dihydroxy(propan-2-yl)silyl]-2-hydroxypropyl]amino]phenyl]-[4-(dimethylamino)phenyl]methyl]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?

[4-[[4-[[3-[dihydroxy(propan-2-yl)silyl]-2-hydroxypropyl]amino]phenyl]-[4-(dimethylamino)phenyl]methyl]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium has a molecular weight of 508.76 g/mol, XLogP of 3.95, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[[3-[dihydroxy(propan-2-yl)silyl]-2-hydroxypropyl]amino]phenyl]-[4-(dimethylamino)phenyl]methyl]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is sourced from PubChem (CID 20709957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).