2-[3-[ethyl(3-phenylsulfanylpropyl)amino]-6-[ethyl(3-phenylsulfanylpropyl)azaniumylidene]xanthen-9-yl]benzenesulfonate

C41H42N2O4S3 — CID 154627238

About 2-[3-[ethyl(3-phenylsulfanylpropyl)amino]-6-[ethyl(3-phenylsulfanylpropyl)azaniumylidene]xanthen-9-yl]benzenesulfonate

2-[3-[ethyl(3-phenylsulfanylpropyl)amino]-6-[ethyl(3-phenylsulfanylpropyl)azaniumylidene]xanthen-9-yl]benzenesulfonate (PubChem CID 154627238) has the molecular formula C41H42N2O4S3 and a molecular weight of 723.00 g/mol. Its IUPAC name is 2-[3-[ethyl(3-phenylsulfanylpropyl)amino]-6-[ethyl(3-phenylsulfanylpropyl)azaniumylidene]xanthen-9-yl]benzenesulfonate.

Molecular Properties

• Compound Name: 2-[3-[ethyl(3-phenylsulfanylpropyl)amino]-6-[ethyl(3-phenylsulfanylpropyl)azaniumylidene]xanthen-9-yl]benzenesulfonate
• PubChem CID: 154627238
• Molecular Formula: C41H42N2O4S3
• Molecular Weight: 723.00 g/mol
• Exact Mass: 722.23
• IUPAC Name: 2-[3-[ethyl(3-phenylsulfanylpropyl)amino]-6-[ethyl(3-phenylsulfanylpropyl)azaniumylidene]xanthen-9-yl]benzenesulfonate
• SMILES: CCN(CCCSc1ccccc1)c1ccc2c(-c3ccccc3S(=O)(=O)[O-])c3cc/c(=[N+](\CC)CCCSc4ccccc4)cc-3oc2c1
• InChI: InChI=1S/C41H42N2O4S3/c1-3-42(25-13-27-48-33-15-7-5-8-16-33)31-21-23-35-38(29-31)47-39-30-32(43(4-2)26-14-28-49-34-17-9-6-10-18-34)22-24-36(39)41(35)37-19-11-12-20-40(37)50(44,45)46/h5-12,15-24,29-30H,3-4,13-14,25-28H2,1-2H3
• InChIKey: FXKGTYJGHKFFQR-UHFFFAOYSA-N
• XLogP: 9.09
• TPSA: 76.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.00
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[ethyl(3-phenylsulfanylpropyl)amino]-6-[ethyl(3-phenylsulfanylpropyl)azaniumylidene]xanthen-9-yl]benzenesulfonate?

The IUPAC name of 2-[3-[ethyl(3-phenylsulfanylpropyl)amino]-6-[ethyl(3-phenylsulfanylpropyl)azaniumylidene]xanthen-9-yl]benzenesulfonate (CID 154627238) is 2-[3-[ethyl(3-phenylsulfanylpropyl)amino]-6-[ethyl(3-phenylsulfanylpropyl)azaniumylidene]xanthen-9-yl]benzenesulfonate.

What is the SMILES notation for 2-[3-[ethyl(3-phenylsulfanylpropyl)amino]-6-[ethyl(3-phenylsulfanylpropyl)azaniumylidene]xanthen-9-yl]benzenesulfonate?

The canonical SMILES for 2-[3-[ethyl(3-phenylsulfanylpropyl)amino]-6-[ethyl(3-phenylsulfanylpropyl)azaniumylidene]xanthen-9-yl]benzenesulfonate is CCN(CCCSc1ccccc1)c1ccc2c(-c3ccccc3S(=O)(=O)[O-])c3cc/c(=[N+](\CC)CCCSc4ccccc4)cc-3oc2c1.

What is the InChIKey of 2-[3-[ethyl(3-phenylsulfanylpropyl)amino]-6-[ethyl(3-phenylsulfanylpropyl)azaniumylidene]xanthen-9-yl]benzenesulfonate?

The InChIKey is FXKGTYJGHKFFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42N2O4S3/c1-3-42(25-13-27-48-33-15-7-5-8-16-33)31-21-23-35-38(29-31)47-39-30-32(43(4-2)26-14-28-49-34-17-9-6-10-18-34)22-24-36(39)41(35)37-19-11-12-20-40(37)50(44,45)46/h5-12,15-24,29-30H,3-4,13-14,25-28H2,1-2H3.

What are the key properties of 2-[3-[ethyl(3-phenylsulfanylpropyl)amino]-6-[ethyl(3-phenylsulfanylpropyl)azaniumylidene]xanthen-9-yl]benzenesulfonate?

2-[3-[ethyl(3-phenylsulfanylpropyl)amino]-6-[ethyl(3-phenylsulfanylpropyl)azaniumylidene]xanthen-9-yl]benzenesulfonate has a molecular weight of 723.00 g/mol, XLogP of 9.09, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[ethyl(3-phenylsulfanylpropyl)amino]-6-[ethyl(3-phenylsulfanylpropyl)azaniumylidene]xanthen-9-yl]benzenesulfonate is sourced from PubChem (CID 154627238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).