4-[3-(3-carboxypropyl)-2-[7-[3-(3-carboxypropyl)-3-methyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindol-1-yl]butane-1-sulfonate

C41H52N2O10S2 — CID 172762435

About 4-[3-(3-carboxypropyl)-2-[7-[3-(3-carboxypropyl)-3-methyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindol-1-yl]butane-1-sulfonate

4-[3-(3-carboxypropyl)-2-[7-[3-(3-carboxypropyl)-3-methyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindol-1-yl]butane-1-sulfonate (PubChem CID 172762435) has the molecular formula C41H52N2O10S2 and a molecular weight of 797.00 g/mol. Its IUPAC name is 4-[3-(3-carboxypropyl)-2-[7-[3-(3-carboxypropyl)-3-methyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindol-1-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[3-(3-carboxypropyl)-2-[7-[3-(3-carboxypropyl)-3-methyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindol-1-yl]butane-1-sulfonate
• PubChem CID: 172762435
• Molecular Formula: C41H52N2O10S2
• Molecular Weight: 797.00 g/mol
• Exact Mass: 796.31
• IUPAC Name: 4-[3-(3-carboxypropyl)-2-[7-[3-(3-carboxypropyl)-3-methyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindol-1-yl]butane-1-sulfonate
• SMILES: CC1(CCCC(=O)O)C(=CC=CC=CC=CC2=[N+](CCCCS(=O)(=O)O)c3ccccc3C2(C)CCCC(=O)O)N(CCCCS(=O)(=O)[O-])c2ccccc21
• InChI: InChI=1S/C41H52N2O10S2/c1-40(26-16-24-38(44)45)32-18-8-10-20-34(32)42(28-12-14-30-54(48,49)50)36(40)22-6-4-3-5-7-23-37-41(2,27-17-25-39(46)47)33-19-9-11-21-35(33)43(37)29-13-15-31-55(51,52)53/h3-11,18-23H,12-17,24-31H2,1-2H3,(H3-,44,45,46,47,48,49,50,51,52,53)
• InChIKey: LWERNWVFSUZXQJ-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 192.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.00
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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 4-[3-(3-carboxypropyl)-2-[7-[3-(3-carboxypropyl)-3-methyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindol-1-yl]butane-1-sulfonate?

The IUPAC name of 4-[3-(3-carboxypropyl)-2-[7-[3-(3-carboxypropyl)-3-methyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindol-1-yl]butane-1-sulfonate (CID 172762435) is 4-[3-(3-carboxypropyl)-2-[7-[3-(3-carboxypropyl)-3-methyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindol-1-yl]butane-1-sulfonate.

What is the SMILES notation for 4-[3-(3-carboxypropyl)-2-[7-[3-(3-carboxypropyl)-3-methyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindol-1-yl]butane-1-sulfonate?

The canonical SMILES for 4-[3-(3-carboxypropyl)-2-[7-[3-(3-carboxypropyl)-3-methyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindol-1-yl]butane-1-sulfonate is CC1(CCCC(=O)O)C(=CC=CC=CC=CC2=[N+](CCCCS(=O)(=O)O)c3ccccc3C2(C)CCCC(=O)O)N(CCCCS(=O)(=O)[O-])c2ccccc21.

What is the InChIKey of 4-[3-(3-carboxypropyl)-2-[7-[3-(3-carboxypropyl)-3-methyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindol-1-yl]butane-1-sulfonate?

The InChIKey is LWERNWVFSUZXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52N2O10S2/c1-40(26-16-24-38(44)45)32-18-8-10-20-34(32)42(28-12-14-30-54(48,49)50)36(40)22-6-4-3-5-7-23-37-41(2,27-17-25-39(46)47)33-19-9-11-21-35(33)43(37)29-13-15-31-55(51,52)53/h3-11,18-23H,12-17,24-31H2,1-2H3,(H3-,44,45,46,47,48,49,50,51,52,53).

What are the key properties of 4-[3-(3-carboxypropyl)-2-[7-[3-(3-carboxypropyl)-3-methyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindol-1-yl]butane-1-sulfonate?

4-[3-(3-carboxypropyl)-2-[7-[3-(3-carboxypropyl)-3-methyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindol-1-yl]butane-1-sulfonate has a molecular weight of 797.00 g/mol, XLogP of 6.88, 22 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(3-carboxypropyl)-2-[7-[3-(3-carboxypropyl)-3-methyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindol-1-yl]butane-1-sulfonate is sourced from PubChem (CID 172762435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).