2-[(E,3Z)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-1-[6-oxo-9-[[3-(2-oxoethoxy)benzoyl]amino]nonyl]indol-1-ium-5-sulfonic acid

C43H52N3O7S+ — CID 161003993

About 2-[(E,3Z)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-1-[6-oxo-9-[[3-(2-oxoethoxy)benzoyl]amino]nonyl]indol-1-ium-5-sulfonic acid

2-[(E,3Z)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-1-[6-oxo-9-[[3-(2-oxoethoxy)benzoyl]amino]nonyl]indol-1-ium-5-sulfonic acid (PubChem CID 161003993) has the molecular formula C43H52N3O7S+ and a molecular weight of 754.97 g/mol. Its IUPAC name is 2-[(E,3Z)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-1-[6-oxo-9-[[3-(2-oxoethoxy)benzoyl]amino]nonyl]indol-1-ium-5-sulfonic acid.

Molecular Properties

• Compound Name: 2-[(E,3Z)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-1-[6-oxo-9-[[3-(2-oxoethoxy)benzoyl]amino]nonyl]indol-1-ium-5-sulfonic acid
• PubChem CID: 161003993
• Molecular Formula: C43H52N3O7S+
• Molecular Weight: 754.97 g/mol
• Exact Mass: 754.35
• IUPAC Name: 2-[(E,3Z)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-1-[6-oxo-9-[[3-(2-oxoethoxy)benzoyl]amino]nonyl]indol-1-ium-5-sulfonic acid
• SMILES: CCN1/C(=C\C=C\C2=[N+](CCCCCC(=O)CCCNC(=O)c3cccc(OCC=O)c3)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2ccccc21
• InChI: InChI=1S/C43H51N3O7S/c1-6-45-37-20-10-9-19-35(37)42(2,3)39(45)21-13-22-40-43(4,5)36-30-34(54(50,51)52)23-24-38(36)46(40)26-11-7-8-16-32(48)17-14-25-44-41(49)31-15-12-18-33(29-31)53-28-27-47/h9-10,12-13,15,18-24,27,29-30H,6-8,11,14,16-17,25-26,28H2,1-5H3,(H-,44,49,50,51,52)/p+1
• InChIKey: UOXNOUMZLMNVJA-UHFFFAOYSA-O
• XLogP: 7.48
• TPSA: 133.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.97
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	2
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E,3Z)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-1-[6-oxo-9-[[3-(2-oxoethoxy)benzoyl]amino]nonyl]indol-1-ium-5-sulfonic acid?

The IUPAC name of 2-[(E,3Z)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-1-[6-oxo-9-[[3-(2-oxoethoxy)benzoyl]amino]nonyl]indol-1-ium-5-sulfonic acid (CID 161003993) is 2-[(E,3Z)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-1-[6-oxo-9-[[3-(2-oxoethoxy)benzoyl]amino]nonyl]indol-1-ium-5-sulfonic acid.

What is the SMILES notation for 2-[(E,3Z)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-1-[6-oxo-9-[[3-(2-oxoethoxy)benzoyl]amino]nonyl]indol-1-ium-5-sulfonic acid?

The canonical SMILES for 2-[(E,3Z)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-1-[6-oxo-9-[[3-(2-oxoethoxy)benzoyl]amino]nonyl]indol-1-ium-5-sulfonic acid is CCN1/C(=C\C=C\C2=[N+](CCCCCC(=O)CCCNC(=O)c3cccc(OCC=O)c3)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2ccccc21.

What is the InChIKey of 2-[(E,3Z)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-1-[6-oxo-9-[[3-(2-oxoethoxy)benzoyl]amino]nonyl]indol-1-ium-5-sulfonic acid?

The InChIKey is UOXNOUMZLMNVJA-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H51N3O7S/c1-6-45-37-20-10-9-19-35(37)42(2,3)39(45)21-13-22-40-43(4,5)36-30-34(54(50,51)52)23-24-38(36)46(40)26-11-7-8-16-32(48)17-14-25-44-41(49)31-15-12-18-33(29-31)53-28-27-47/h9-10,12-13,15,18-24,27,29-30H,6-8,11,14,16-17,25-26,28H2,1-5H3,(H-,44,49,50,51,52)/p+1.

What are the key properties of 2-[(E,3Z)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-1-[6-oxo-9-[[3-(2-oxoethoxy)benzoyl]amino]nonyl]indol-1-ium-5-sulfonic acid?

2-[(E,3Z)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-1-[6-oxo-9-[[3-(2-oxoethoxy)benzoyl]amino]nonyl]indol-1-ium-5-sulfonic acid has a molecular weight of 754.97 g/mol, XLogP of 7.48, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E,3Z)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-1-[6-oxo-9-[[3-(2-oxoethoxy)benzoyl]amino]nonyl]indol-1-ium-5-sulfonic acid is sourced from PubChem (CID 161003993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).