(2-methoxyphenyl)-[6-[2-methoxy-N-(phenylsulfanylmethyl)anilino]-9-(2-sulfophenyl)xanthen-3-ylidene]-(phenylsulfanylmethyl)azanium

C47H39N2O6S3+ — CID 154627310

About (2-methoxyphenyl)-[6-[2-methoxy-N-(phenylsulfanylmethyl)anilino]-9-(2-sulfophenyl)xanthen-3-ylidene]-(phenylsulfanylmethyl)azanium

(2-methoxyphenyl)-[6-[2-methoxy-N-(phenylsulfanylmethyl)anilino]-9-(2-sulfophenyl)xanthen-3-ylidene]-(phenylsulfanylmethyl)azanium (PubChem CID 154627310) has the molecular formula C47H39N2O6S3+ and a molecular weight of 824.04 g/mol. Its IUPAC name is (2-methoxyphenyl)-[6-[2-methoxy-N-(phenylsulfanylmethyl)anilino]-9-(2-sulfophenyl)xanthen-3-ylidene]-(phenylsulfanylmethyl)azanium.

Molecular Properties

• Compound Name: (2-methoxyphenyl)-[6-[2-methoxy-N-(phenylsulfanylmethyl)anilino]-9-(2-sulfophenyl)xanthen-3-ylidene]-(phenylsulfanylmethyl)azanium
• PubChem CID: 154627310
• Molecular Formula: C47H39N2O6S3+
• Molecular Weight: 824.04 g/mol
• Exact Mass: 823.20
• IUPAC Name: (2-methoxyphenyl)-[6-[2-methoxy-N-(phenylsulfanylmethyl)anilino]-9-(2-sulfophenyl)xanthen-3-ylidene]-(phenylsulfanylmethyl)azanium
• SMILES: COc1ccccc1N(CSc1ccccc1)c1ccc2c(-c3ccccc3S(=O)(=O)O)c3ccc(=[N+](CSc4ccccc4)c4ccccc4OC)cc-3oc2c1
• InChI: InChI=1S/C47H38N2O6S3/c1-53-42-22-12-10-20-40(42)48(31-56-35-15-5-3-6-16-35)33-25-27-37-44(29-33)55-45-30-34(26-28-38(45)47(37)39-19-9-14-24-46(39)58(50,51)52)49(32-57-36-17-7-4-8-18-36)41-21-11-13-23-43(41)54-2/h3-30H,31-32H2,1-2H3/p+1
• InChIKey: XFFOAKFMLPMNNV-UHFFFAOYSA-O
• XLogP: 11.21
• TPSA: 92.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.04
LogP ≤ 5	11.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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-methoxyphenyl)-[6-[2-methoxy-N-(phenylsulfanylmethyl)anilino]-9-(2-sulfophenyl)xanthen-3-ylidene]-(phenylsulfanylmethyl)azanium?

The IUPAC name of (2-methoxyphenyl)-[6-[2-methoxy-N-(phenylsulfanylmethyl)anilino]-9-(2-sulfophenyl)xanthen-3-ylidene]-(phenylsulfanylmethyl)azanium (CID 154627310) is (2-methoxyphenyl)-[6-[2-methoxy-N-(phenylsulfanylmethyl)anilino]-9-(2-sulfophenyl)xanthen-3-ylidene]-(phenylsulfanylmethyl)azanium.

What is the SMILES notation for (2-methoxyphenyl)-[6-[2-methoxy-N-(phenylsulfanylmethyl)anilino]-9-(2-sulfophenyl)xanthen-3-ylidene]-(phenylsulfanylmethyl)azanium?

The canonical SMILES for (2-methoxyphenyl)-[6-[2-methoxy-N-(phenylsulfanylmethyl)anilino]-9-(2-sulfophenyl)xanthen-3-ylidene]-(phenylsulfanylmethyl)azanium is COc1ccccc1N(CSc1ccccc1)c1ccc2c(-c3ccccc3S(=O)(=O)O)c3ccc(=[N+](CSc4ccccc4)c4ccccc4OC)cc-3oc2c1.

What is the InChIKey of (2-methoxyphenyl)-[6-[2-methoxy-N-(phenylsulfanylmethyl)anilino]-9-(2-sulfophenyl)xanthen-3-ylidene]-(phenylsulfanylmethyl)azanium?

The InChIKey is XFFOAKFMLPMNNV-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H38N2O6S3/c1-53-42-22-12-10-20-40(42)48(31-56-35-15-5-3-6-16-35)33-25-27-37-44(29-33)55-45-30-34(26-28-38(45)47(37)39-19-9-14-24-46(39)58(50,51)52)49(32-57-36-17-7-4-8-18-36)41-21-11-13-23-43(41)54-2/h3-30H,31-32H2,1-2H3/p+1.

What are the key properties of (2-methoxyphenyl)-[6-[2-methoxy-N-(phenylsulfanylmethyl)anilino]-9-(2-sulfophenyl)xanthen-3-ylidene]-(phenylsulfanylmethyl)azanium?

(2-methoxyphenyl)-[6-[2-methoxy-N-(phenylsulfanylmethyl)anilino]-9-(2-sulfophenyl)xanthen-3-ylidene]-(phenylsulfanylmethyl)azanium has a molecular weight of 824.04 g/mol, XLogP of 11.21, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methoxyphenyl)-[6-[2-methoxy-N-(phenylsulfanylmethyl)anilino]-9-(2-sulfophenyl)xanthen-3-ylidene]-(phenylsulfanylmethyl)azanium is sourced from PubChem (CID 154627310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).