3-[2-[2-[(3-ethyl-5-methoxy-3H-1,3-benzoxazol-3-ium-2-ylidene)methyl]but-1-enyl]-5,6-dimethoxy-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate

C27H33N2O7SSe+ — CID 102267580

About 3-[2-[2-[(3-ethyl-5-methoxy-3H-1,3-benzoxazol-3-ium-2-ylidene)methyl]but-1-enyl]-5,6-dimethoxy-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate

3-[2-[2-[(3-ethyl-5-methoxy-3H-1,3-benzoxazol-3-ium-2-ylidene)methyl]but-1-enyl]-5,6-dimethoxy-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate (PubChem CID 102267580) has the molecular formula C27H33N2O7SSe+ and a molecular weight of 608.60 g/mol. Its IUPAC name is 3-[2-[2-[(3-ethyl-5-methoxy-3H-1,3-benzoxazol-3-ium-2-ylidene)methyl]but-1-enyl]-5,6-dimethoxy-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[2-[2-[(3-ethyl-5-methoxy-3H-1,3-benzoxazol-3-ium-2-ylidene)methyl]but-1-enyl]-5,6-dimethoxy-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate
• PubChem CID: 102267580
• Molecular Formula: C27H33N2O7SSe+
• Molecular Weight: 608.60 g/mol
• Exact Mass: 609.12
• IUPAC Name: 3-[2-[2-[(3-ethyl-5-methoxy-3H-1,3-benzoxazol-3-ium-2-ylidene)methyl]but-1-enyl]-5,6-dimethoxy-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate
• SMILES: CCC(=Cc1[se]c2cc(OC)c(OC)cc2[n+]1CCCS(=O)(=O)[O-])C=C1Oc2ccc(OC)cc2[NH+]1CC
• InChI: InChI=1S/C27H32N2O7SSe/c1-6-18(13-26-28(7-2)20-15-19(33-3)9-10-22(20)36-26)14-27-29(11-8-12-37(30,31)32)21-16-23(34-4)24(35-5)17-25(21)38-27/h9-10,13-17H,6-8,11-12H2,1-5H3/p+1
• InChIKey: BFVRDZWARVFFCO-UHFFFAOYSA-O
• XLogP: 2.41
• TPSA: 102.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.60
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 3-[2-[2-[(3-ethyl-5-methoxy-3H-1,3-benzoxazol-3-ium-2-ylidene)methyl]but-1-enyl]-5,6-dimethoxy-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate?

The IUPAC name of 3-[2-[2-[(3-ethyl-5-methoxy-3H-1,3-benzoxazol-3-ium-2-ylidene)methyl]but-1-enyl]-5,6-dimethoxy-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate (CID 102267580) is 3-[2-[2-[(3-ethyl-5-methoxy-3H-1,3-benzoxazol-3-ium-2-ylidene)methyl]but-1-enyl]-5,6-dimethoxy-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[2-[2-[(3-ethyl-5-methoxy-3H-1,3-benzoxazol-3-ium-2-ylidene)methyl]but-1-enyl]-5,6-dimethoxy-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate?

The canonical SMILES for 3-[2-[2-[(3-ethyl-5-methoxy-3H-1,3-benzoxazol-3-ium-2-ylidene)methyl]but-1-enyl]-5,6-dimethoxy-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate is CCC(=Cc1[se]c2cc(OC)c(OC)cc2[n+]1CCCS(=O)(=O)[O-])C=C1Oc2ccc(OC)cc2[NH+]1CC.

What is the InChIKey of 3-[2-[2-[(3-ethyl-5-methoxy-3H-1,3-benzoxazol-3-ium-2-ylidene)methyl]but-1-enyl]-5,6-dimethoxy-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate?

The InChIKey is BFVRDZWARVFFCO-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H32N2O7SSe/c1-6-18(13-26-28(7-2)20-15-19(33-3)9-10-22(20)36-26)14-27-29(11-8-12-37(30,31)32)21-16-23(34-4)24(35-5)17-25(21)38-27/h9-10,13-17H,6-8,11-12H2,1-5H3/p+1.

What are the key properties of 3-[2-[2-[(3-ethyl-5-methoxy-3H-1,3-benzoxazol-3-ium-2-ylidene)methyl]but-1-enyl]-5,6-dimethoxy-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate?

3-[2-[2-[(3-ethyl-5-methoxy-3H-1,3-benzoxazol-3-ium-2-ylidene)methyl]but-1-enyl]-5,6-dimethoxy-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate has a molecular weight of 608.60 g/mol, XLogP of 2.41, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[(3-ethyl-5-methoxy-3H-1,3-benzoxazol-3-ium-2-ylidene)methyl]but-1-enyl]-5,6-dimethoxy-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate is sourced from PubChem (CID 102267580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).