4-[2-[3-[5-[[(4,6-dichloro-1,3,5-triazin-2-yl)amino]methyl]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butyl sulfite

C32H36Cl2N6O3S — CID 58582844

About 4-[2-[3-[5-[[(4,6-dichloro-1,3,5-triazin-2-yl)amino]methyl]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butyl sulfite

4-[2-[3-[5-[[(4,6-dichloro-1,3,5-triazin-2-yl)amino]methyl]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butyl sulfite (PubChem CID 58582844) has the molecular formula C32H36Cl2N6O3S and a molecular weight of 655.65 g/mol. Its IUPAC name is 4-[2-[3-[5-[[(4,6-dichloro-1,3,5-triazin-2-yl)amino]methyl]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butyl sulfite.

Molecular Properties

• Compound Name: 4-[2-[3-[5-[[(4,6-dichloro-1,3,5-triazin-2-yl)amino]methyl]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butyl sulfite
• PubChem CID: 58582844
• Molecular Formula: C32H36Cl2N6O3S
• Molecular Weight: 655.65 g/mol
• Exact Mass: 654.19
• IUPAC Name: 4-[2-[3-[5-[[(4,6-dichloro-1,3,5-triazin-2-yl)amino]methyl]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butyl sulfite
• SMILES: C[N+]1=C(C=CC=C2N(CCCCOS(=O)[O-])c3ccccc3C2(C)C)C(C)(C)c2cc(CNc3nc(Cl)nc(Cl)n3)ccc21
• InChI: InChI=1S/C32H36Cl2N6O3S/c1-31(2)22-11-6-7-12-25(22)40(17-8-9-18-43-44(41)42)27(31)14-10-13-26-32(3,4)23-19-21(15-16-24(23)39(26)5)20-35-30-37-28(33)36-29(34)38-30/h6-7,10-16,19H,8-9,17-18,20H2,1-5H3,(H-,35,36,37,38,41,42)
• InChIKey: BDWUZXIVXJTLAR-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 106.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.65
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[5-[[(4,6-dichloro-1,3,5-triazin-2-yl)amino]methyl]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butyl sulfite?

The IUPAC name of 4-[2-[3-[5-[[(4,6-dichloro-1,3,5-triazin-2-yl)amino]methyl]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butyl sulfite (CID 58582844) is 4-[2-[3-[5-[[(4,6-dichloro-1,3,5-triazin-2-yl)amino]methyl]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butyl sulfite.

What is the SMILES notation for 4-[2-[3-[5-[[(4,6-dichloro-1,3,5-triazin-2-yl)amino]methyl]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butyl sulfite?

The canonical SMILES for 4-[2-[3-[5-[[(4,6-dichloro-1,3,5-triazin-2-yl)amino]methyl]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butyl sulfite is C[N+]1=C(C=CC=C2N(CCCCOS(=O)[O-])c3ccccc3C2(C)C)C(C)(C)c2cc(CNc3nc(Cl)nc(Cl)n3)ccc21.

What is the InChIKey of 4-[2-[3-[5-[[(4,6-dichloro-1,3,5-triazin-2-yl)amino]methyl]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butyl sulfite?

The InChIKey is BDWUZXIVXJTLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36Cl2N6O3S/c1-31(2)22-11-6-7-12-25(22)40(17-8-9-18-43-44(41)42)27(31)14-10-13-26-32(3,4)23-19-21(15-16-24(23)39(26)5)20-35-30-37-28(33)36-29(34)38-30/h6-7,10-16,19H,8-9,17-18,20H2,1-5H3,(H-,35,36,37,38,41,42).

What are the key properties of 4-[2-[3-[5-[[(4,6-dichloro-1,3,5-triazin-2-yl)amino]methyl]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butyl sulfite?

4-[2-[3-[5-[[(4,6-dichloro-1,3,5-triazin-2-yl)amino]methyl]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butyl sulfite has a molecular weight of 655.65 g/mol, XLogP of 6.63, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-[5-[[(4,6-dichloro-1,3,5-triazin-2-yl)amino]methyl]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butyl sulfite is sourced from PubChem (CID 58582844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).