(2E)-1-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(2E,5Z)-6-[4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)amino]-2-oxoniophenyl]-7,7-dimethyl-4-methylideneocta-2,5-dienylidene]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate

C60H94N2O24S3-2 — CID 148777362

About (2E)-1-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(2E,5Z)-6-[4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)amino]-2-oxoniophenyl]-7,7-dimethyl-4-methylideneocta-2,5-dienylidene]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate

(2E)-1-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(2E,5Z)-6-[4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)amino]-2-oxoniophenyl]-7,7-dimethyl-4-methylideneocta-2,5-dienylidene]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate (PubChem CID 148777362) has the molecular formula C60H94N2O24S3-2 and a molecular weight of 1323.60 g/mol. Its IUPAC name is (2E)-1-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(2E,5Z)-6-[4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)amino]-2-oxoniophenyl]-7,7-dimethyl-4-methylideneocta-2,5-dienylidene]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate.

Molecular Properties

• Compound Name: (2E)-1-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(2E,5Z)-6-[4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)amino]-2-oxoniophenyl]-7,7-dimethyl-4-methylideneocta-2,5-dienylidene]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate
• PubChem CID: 148777362
• Molecular Formula: C60H94N2O24S3-2
• Molecular Weight: 1323.60 g/mol
• Exact Mass: 1322.54
• IUPAC Name: (2E)-1-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(2E,5Z)-6-[4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)amino]-2-oxoniophenyl]-7,7-dimethyl-4-methylideneocta-2,5-dienylidene]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate
• SMILES: C=C(/C=C(\c1ccc(N(CCCS(=O)(=O)[O-])CCOCCOCCOCCOCCOCCOC)cc1[OH2+])C(C)(C)C)/C=C/C=C1/N(CCOCCOCCOCCOCCOCCOCCC(=O)O)c2ccc(S(=O)(=O)[O-])cc2C1(C)CCCS(=O)(=O)[O-]
• InChI: InChI=1S/C60H96N2O24S3/c1-49(46-53(59(2,3)4)52-14-12-50(47-56(52)63)61(18-9-45-88(69,70)71)19-22-77-27-30-81-35-38-85-41-40-83-33-32-79-25-24-75-6)10-7-11-57-60(5,17-8-44-87(66,67)68)54-48-51(89(72,73)74)13-15-55(54)62(57)20-23-78-28-31-82-36-39-86-43-42-84-37-34-80-29-26-76-21-16-58(64)65/h7,10-15,46-48,63H,1,8-9,16-45H2,2-6H3,(H,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)/p-2/b10-7+,53-46+,57-11+
• InChIKey: OJPXIXOKFYECOG-YCSGBTIRSA-L
• XLogP: 4.60
• TPSA: 349.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 53
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1323.60
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', '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 (2E)-1-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(2E,5Z)-6-[4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)amino]-2-oxoniophenyl]-7,7-dimethyl-4-methylideneocta-2,5-dienylidene]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

The IUPAC name of (2E)-1-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(2E,5Z)-6-[4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)amino]-2-oxoniophenyl]-7,7-dimethyl-4-methylideneocta-2,5-dienylidene]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate (CID 148777362) is (2E)-1-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(2E,5Z)-6-[4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)amino]-2-oxoniophenyl]-7,7-dimethyl-4-methylideneocta-2,5-dienylidene]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate.

What is the SMILES notation for (2E)-1-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(2E,5Z)-6-[4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)amino]-2-oxoniophenyl]-7,7-dimethyl-4-methylideneocta-2,5-dienylidene]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

The canonical SMILES for (2E)-1-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(2E,5Z)-6-[4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)amino]-2-oxoniophenyl]-7,7-dimethyl-4-methylideneocta-2,5-dienylidene]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate is C=C(/C=C(\c1ccc(N(CCCS(=O)(=O)[O-])CCOCCOCCOCCOCCOCCOC)cc1[OH2+])C(C)(C)C)/C=C/C=C1/N(CCOCCOCCOCCOCCOCCOCCC(=O)O)c2ccc(S(=O)(=O)[O-])cc2C1(C)CCCS(=O)(=O)[O-].

What is the InChIKey of (2E)-1-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(2E,5Z)-6-[4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)amino]-2-oxoniophenyl]-7,7-dimethyl-4-methylideneocta-2,5-dienylidene]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

The InChIKey is OJPXIXOKFYECOG-YCSGBTIRSA-L. The full InChI is InChI=1S/C60H96N2O24S3/c1-49(46-53(59(2,3)4)52-14-12-50(47-56(52)63)61(18-9-45-88(69,70)71)19-22-77-27-30-81-35-38-85-41-40-83-33-32-79-25-24-75-6)10-7-11-57-60(5,17-8-44-87(66,67)68)54-48-51(89(72,73)74)13-15-55(54)62(57)20-23-78-28-31-82-36-39-86-43-42-84-37-34-80-29-26-76-21-16-58(64)65/h7,10-15,46-48,63H,1,8-9,16-45H2,2-6H3,(H,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)/p-2/b10-7+,53-46+,57-11+.

What are the key properties of (2E)-1-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(2E,5Z)-6-[4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)amino]-2-oxoniophenyl]-7,7-dimethyl-4-methylideneocta-2,5-dienylidene]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

(2E)-1-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(2E,5Z)-6-[4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)amino]-2-oxoniophenyl]-7,7-dimethyl-4-methylideneocta-2,5-dienylidene]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate has a molecular weight of 1323.60 g/mol, XLogP of 4.60, 53 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(2E,5Z)-6-[4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)amino]-2-oxoniophenyl]-7,7-dimethyl-4-methylideneocta-2,5-dienylidene]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate is sourced from PubChem (CID 148777362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).