sodium 1-cyclohexyl-3-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]propane-1-sulfonate

C41H41N2NaO5S — CID 171729781

About sodium 1-cyclohexyl-3-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]propane-1-sulfonate

sodium 1-cyclohexyl-3-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]propane-1-sulfonate (PubChem CID 171729781) has the molecular formula C41H41N2NaO5S and a molecular weight of 696.85 g/mol. Its IUPAC name is sodium 1-cyclohexyl-3-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: sodium 1-cyclohexyl-3-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]propane-1-sulfonate
• PubChem CID: 171729781
• Molecular Formula: C41H41N2NaO5S
• Molecular Weight: 696.85 g/mol
• Exact Mass: 696.26
• IUPAC Name: sodium 1-cyclohexyl-3-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]propane-1-sulfonate
• SMILES: COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3ccc4c5ccccc5n(CCC(C5CCCCC5)S(=O)(=O)[O-])c4c3)cc2)cc1.[Na+]
• InChI: InChI=1S/C41H42N2O5S.Na/c1-47-35-21-17-33(18-22-35)43(34-19-23-36(48-2)24-20-34)32-15-12-29(13-16-32)31-14-25-38-37-10-6-7-11-39(37)42(40(38)28-31)27-26-41(49(44,45)46)30-8-4-3-5-9-30;/h6-7,10-25,28,30,41H,3-5,8-9,26-27H2,1-2H3,(H,44,45,46);/q;+1/p-1
• InChIKey: VFIQIXSXOPQNFX-UHFFFAOYSA-M
• XLogP: 6.84
• TPSA: 83.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.85
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium 1-cyclohexyl-3-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]propane-1-sulfonate?

The IUPAC name of sodium 1-cyclohexyl-3-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]propane-1-sulfonate (CID 171729781) is sodium 1-cyclohexyl-3-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]propane-1-sulfonate.

What is the SMILES notation for sodium 1-cyclohexyl-3-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]propane-1-sulfonate?

The canonical SMILES for sodium 1-cyclohexyl-3-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]propane-1-sulfonate is COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3ccc4c5ccccc5n(CCC(C5CCCCC5)S(=O)(=O)[O-])c4c3)cc2)cc1.[Na+].

What is the InChIKey of sodium 1-cyclohexyl-3-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]propane-1-sulfonate?

The InChIKey is VFIQIXSXOPQNFX-UHFFFAOYSA-M. The full InChI is InChI=1S/C41H42N2O5S.Na/c1-47-35-21-17-33(18-22-35)43(34-19-23-36(48-2)24-20-34)32-15-12-29(13-16-32)31-14-25-38-37-10-6-7-11-39(37)42(40(38)28-31)27-26-41(49(44,45)46)30-8-4-3-5-9-30;/h6-7,10-25,28,30,41H,3-5,8-9,26-27H2,1-2H3,(H,44,45,46);/q;+1/p-1.

What are the key properties of sodium 1-cyclohexyl-3-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]propane-1-sulfonate?

sodium 1-cyclohexyl-3-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]propane-1-sulfonate has a molecular weight of 696.85 g/mol, XLogP of 6.84, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 1-cyclohexyl-3-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]propane-1-sulfonate is sourced from PubChem (CID 171729781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).