[9-[2-[diethyl(nitrosooxy)-λ4-sulfanyl]phenyl]-6-[ethyl(phenylsulfanylmethyl)amino]xanthen-3-ylidene]-ethyl-(phenylsulfanylmethyl)azanium

C41H44N3O3S3+ — CID 157278559

About [9-[2-[diethyl(nitrosooxy)-λ4-sulfanyl]phenyl]-6-[ethyl(phenylsulfanylmethyl)amino]xanthen-3-ylidene]-ethyl-(phenylsulfanylmethyl)azanium

[9-[2-[diethyl(nitrosooxy)-λ4-sulfanyl]phenyl]-6-[ethyl(phenylsulfanylmethyl)amino]xanthen-3-ylidene]-ethyl-(phenylsulfanylmethyl)azanium (PubChem CID 157278559) has the molecular formula C41H44N3O3S3+ and a molecular weight of 723.02 g/mol. Its IUPAC name is [9-[2-[diethyl(nitrosooxy)-λ4-sulfanyl]phenyl]-6-[ethyl(phenylsulfanylmethyl)amino]xanthen-3-ylidene]-ethyl-(phenylsulfanylmethyl)azanium.

Molecular Properties

• Compound Name: [9-[2-[diethyl(nitrosooxy)-λ4-sulfanyl]phenyl]-6-[ethyl(phenylsulfanylmethyl)amino]xanthen-3-ylidene]-ethyl-(phenylsulfanylmethyl)azanium
• PubChem CID: 157278559
• Molecular Formula: C41H44N3O3S3+
• Molecular Weight: 723.02 g/mol
• Exact Mass: 722.25
• IUPAC Name: [9-[2-[diethyl(nitrosooxy)-λ4-sulfanyl]phenyl]-6-[ethyl(phenylsulfanylmethyl)amino]xanthen-3-ylidene]-ethyl-(phenylsulfanylmethyl)azanium
• SMILES: CCN(CSc1ccccc1)c1ccc2c(-c3ccccc3S(CC)(CC)ON=O)c3ccc(=[N+](CC)CSc4ccccc4)cc-3oc2c1
• InChI: InChI=1S/C41H44N3O3S3/c1-5-43(29-48-33-17-11-9-12-18-33)31-23-25-35-38(27-31)46-39-28-32(44(6-2)30-49-34-19-13-10-14-20-34)24-26-36(39)41(35)37-21-15-16-22-40(37)50(7-3,8-4)47-42-45/h9-28H,5-8,29-30H2,1-4H3/q+1
• InChIKey: JBSMQCWKXMVWDA-UHFFFAOYSA-N
• XLogP: 11.14
• TPSA: 58.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.02
LogP ≤ 5	11.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[2-[diethyl(nitrosooxy)-λ4-sulfanyl]phenyl]-6-[ethyl(phenylsulfanylmethyl)amino]xanthen-3-ylidene]-ethyl-(phenylsulfanylmethyl)azanium?

The IUPAC name of [9-[2-[diethyl(nitrosooxy)-λ4-sulfanyl]phenyl]-6-[ethyl(phenylsulfanylmethyl)amino]xanthen-3-ylidene]-ethyl-(phenylsulfanylmethyl)azanium (CID 157278559) is [9-[2-[diethyl(nitrosooxy)-λ4-sulfanyl]phenyl]-6-[ethyl(phenylsulfanylmethyl)amino]xanthen-3-ylidene]-ethyl-(phenylsulfanylmethyl)azanium.

What is the SMILES notation for [9-[2-[diethyl(nitrosooxy)-λ4-sulfanyl]phenyl]-6-[ethyl(phenylsulfanylmethyl)amino]xanthen-3-ylidene]-ethyl-(phenylsulfanylmethyl)azanium?

The canonical SMILES for [9-[2-[diethyl(nitrosooxy)-λ4-sulfanyl]phenyl]-6-[ethyl(phenylsulfanylmethyl)amino]xanthen-3-ylidene]-ethyl-(phenylsulfanylmethyl)azanium is CCN(CSc1ccccc1)c1ccc2c(-c3ccccc3S(CC)(CC)ON=O)c3ccc(=[N+](CC)CSc4ccccc4)cc-3oc2c1.

What is the InChIKey of [9-[2-[diethyl(nitrosooxy)-λ4-sulfanyl]phenyl]-6-[ethyl(phenylsulfanylmethyl)amino]xanthen-3-ylidene]-ethyl-(phenylsulfanylmethyl)azanium?

The InChIKey is JBSMQCWKXMVWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44N3O3S3/c1-5-43(29-48-33-17-11-9-12-18-33)31-23-25-35-38(27-31)46-39-28-32(44(6-2)30-49-34-19-13-10-14-20-34)24-26-36(39)41(35)37-21-15-16-22-40(37)50(7-3,8-4)47-42-45/h9-28H,5-8,29-30H2,1-4H3/q+1.

What are the key properties of [9-[2-[diethyl(nitrosooxy)-λ4-sulfanyl]phenyl]-6-[ethyl(phenylsulfanylmethyl)amino]xanthen-3-ylidene]-ethyl-(phenylsulfanylmethyl)azanium?

[9-[2-[diethyl(nitrosooxy)-λ4-sulfanyl]phenyl]-6-[ethyl(phenylsulfanylmethyl)amino]xanthen-3-ylidene]-ethyl-(phenylsulfanylmethyl)azanium has a molecular weight of 723.02 g/mol, XLogP of 11.14, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[2-[diethyl(nitrosooxy)-λ4-sulfanyl]phenyl]-6-[ethyl(phenylsulfanylmethyl)amino]xanthen-3-ylidene]-ethyl-(phenylsulfanylmethyl)azanium is sourced from PubChem (CID 157278559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).