3-[3,3-didecyl-2-[1,2-dicyano-3-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]indol-1-yl]propanoic acid

C46H61N4O5+ — CID 76760363

About 3-[3,3-didecyl-2-[1,2-dicyano-3-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]indol-1-yl]propanoic acid

3-[3,3-didecyl-2-[1,2-dicyano-3-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]indol-1-yl]propanoic acid (PubChem CID 76760363) has the molecular formula C46H61N4O5+ and a molecular weight of 750.02 g/mol. Its IUPAC name is 3-[3,3-didecyl-2-[1,2-dicyano-3-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]indol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3,3-didecyl-2-[1,2-dicyano-3-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]indol-1-yl]propanoic acid
• PubChem CID: 76760363
• Molecular Formula: C46H61N4O5+
• Molecular Weight: 750.02 g/mol
• Exact Mass: 749.46
• IUPAC Name: 3-[3,3-didecyl-2-[1,2-dicyano-3-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]indol-1-yl]propanoic acid
• SMILES: CCCCCCCCCCC1(CCCCCCCCCC)C(=C(C#N)C(C#N)=Cc2oc3ccccc3[n+]2CCOC=O)N(CCC(=O)O)c2ccccc21
• InChI: InChI=1S/C46H60N4O5/c1-3-5-7-9-11-13-15-21-28-46(29-22-16-14-12-10-8-6-4-2)39-23-17-18-24-40(39)50(30-27-44(52)53)45(46)38(35-48)37(34-47)33-43-49(31-32-54-36-51)41-25-19-20-26-42(41)55-43/h17-20,23-26,33,36H,3-16,21-22,27-32H2,1-2H3/p+1
• InChIKey: AHBDLMKNZDZLQH-UHFFFAOYSA-O
• XLogP: 10.87
• TPSA: 131.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 27
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.02
LogP ≤ 5	10.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3,3-didecyl-2-[1,2-dicyano-3-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]indol-1-yl]propanoic acid?

The IUPAC name of 3-[3,3-didecyl-2-[1,2-dicyano-3-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]indol-1-yl]propanoic acid (CID 76760363) is 3-[3,3-didecyl-2-[1,2-dicyano-3-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]indol-1-yl]propanoic acid.

What is the SMILES notation for 3-[3,3-didecyl-2-[1,2-dicyano-3-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]indol-1-yl]propanoic acid?

The canonical SMILES for 3-[3,3-didecyl-2-[1,2-dicyano-3-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]indol-1-yl]propanoic acid is CCCCCCCCCCC1(CCCCCCCCCC)C(=C(C#N)C(C#N)=Cc2oc3ccccc3[n+]2CCOC=O)N(CCC(=O)O)c2ccccc21.

What is the InChIKey of 3-[3,3-didecyl-2-[1,2-dicyano-3-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]indol-1-yl]propanoic acid?

The InChIKey is AHBDLMKNZDZLQH-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H60N4O5/c1-3-5-7-9-11-13-15-21-28-46(29-22-16-14-12-10-8-6-4-2)39-23-17-18-24-40(39)50(30-27-44(52)53)45(46)38(35-48)37(34-47)33-43-49(31-32-54-36-51)41-25-19-20-26-42(41)55-43/h17-20,23-26,33,36H,3-16,21-22,27-32H2,1-2H3/p+1.

What are the key properties of 3-[3,3-didecyl-2-[1,2-dicyano-3-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]indol-1-yl]propanoic acid?

3-[3,3-didecyl-2-[1,2-dicyano-3-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]indol-1-yl]propanoic acid has a molecular weight of 750.02 g/mol, XLogP of 10.87, 27 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,3-didecyl-2-[1,2-dicyano-3-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]indol-1-yl]propanoic acid is sourced from PubChem (CID 76760363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).