9-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[(1E,3E,5E,7E)-7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4-methyl-6-sulfo-1H-naphthalen-2-yl]nonanoic acid

C49H69NO15S3 — CID 163473089

About 9-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[(1E,3E,5E,7E)-7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4-methyl-6-sulfo-1H-naphthalen-2-yl]nonanoic acid

9-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[(1E,3E,5E,7E)-7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4-methyl-6-sulfo-1H-naphthalen-2-yl]nonanoic acid (PubChem CID 163473089) has the molecular formula C49H69NO15S3 and a molecular weight of 1008.28 g/mol. Its IUPAC name is 9-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[(1E,3E,5E,7E)-7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4-methyl-6-sulfo-1H-naphthalen-2-yl]nonanoic acid.

Molecular Properties

• Compound Name: 9-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[(1E,3E,5E,7E)-7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4-methyl-6-sulfo-1H-naphthalen-2-yl]nonanoic acid
• PubChem CID: 163473089
• Molecular Formula: C49H69NO15S3
• Molecular Weight: 1008.28 g/mol
• Exact Mass: 1007.38
• IUPAC Name: 9-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[(1E,3E,5E,7E)-7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4-methyl-6-sulfo-1H-naphthalen-2-yl]nonanoic acid
• SMILES: COCCOCCOCCC1(C)C(/C=C/C=C/C=C/C=C2/N(CCOC)c3ccc(S(=O)(=O)O)cc3C2(C)CCCS(=O)(=O)O)=C(CCCCCCCCC(=O)O)Cc2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C49H69NO15S3/c1-48(26-28-64-32-33-65-31-30-63-4)42(38(17-12-8-5-6-11-15-20-47(51)52)35-39-21-22-40(36-43(39)48)67(56,57)58)18-13-9-7-10-14-19-46-49(2,25-16-34-66(53,54)55)44-37-41(68(59,60)61)23-24-45(44)50(46)27-29-62-3/h7,9-10,13-14,18-19,21-24,36-37H,5-6,8,11-12,15-17,20,25-35H2,1-4H3,(H,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)/b9-7+,14-10+,18-13+,46-19+
• InChIKey: BYERJUBTABEXTP-GYXWJGOBSA-N
• XLogP: 8.21
• TPSA: 240.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 31
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1008.28
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[(1E,3E,5E,7E)-7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4-methyl-6-sulfo-1H-naphthalen-2-yl]nonanoic acid?

The IUPAC name of 9-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[(1E,3E,5E,7E)-7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4-methyl-6-sulfo-1H-naphthalen-2-yl]nonanoic acid (CID 163473089) is 9-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[(1E,3E,5E,7E)-7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4-methyl-6-sulfo-1H-naphthalen-2-yl]nonanoic acid.

What is the SMILES notation for 9-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[(1E,3E,5E,7E)-7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4-methyl-6-sulfo-1H-naphthalen-2-yl]nonanoic acid?

The canonical SMILES for 9-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[(1E,3E,5E,7E)-7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4-methyl-6-sulfo-1H-naphthalen-2-yl]nonanoic acid is COCCOCCOCCC1(C)C(/C=C/C=C/C=C/C=C2/N(CCOC)c3ccc(S(=O)(=O)O)cc3C2(C)CCCS(=O)(=O)O)=C(CCCCCCCCC(=O)O)Cc2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 9-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[(1E,3E,5E,7E)-7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4-methyl-6-sulfo-1H-naphthalen-2-yl]nonanoic acid?

The InChIKey is BYERJUBTABEXTP-GYXWJGOBSA-N. The full InChI is InChI=1S/C49H69NO15S3/c1-48(26-28-64-32-33-65-31-30-63-4)42(38(17-12-8-5-6-11-15-20-47(51)52)35-39-21-22-40(36-43(39)48)67(56,57)58)18-13-9-7-10-14-19-46-49(2,25-16-34-66(53,54)55)44-37-41(68(59,60)61)23-24-45(44)50(46)27-29-62-3/h7,9-10,13-14,18-19,21-24,36-37H,5-6,8,11-12,15-17,20,25-35H2,1-4H3,(H,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)/b9-7+,14-10+,18-13+,46-19+.

What are the key properties of 9-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[(1E,3E,5E,7E)-7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4-methyl-6-sulfo-1H-naphthalen-2-yl]nonanoic acid?

9-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[(1E,3E,5E,7E)-7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4-methyl-6-sulfo-1H-naphthalen-2-yl]nonanoic acid has a molecular weight of 1008.28 g/mol, XLogP of 8.21, 31 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[(1E,3E,5E,7E)-7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4-methyl-6-sulfo-1H-naphthalen-2-yl]nonanoic acid is sourced from PubChem (CID 163473089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).