2-[6-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]hexanoylamino]-3-oxo-5-pentoxycarbonylhexane-1,6-disulfonic acid

C46H66N3O19S5+ — CID 161306798

About 2-[6-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]hexanoylamino]-3-oxo-5-pentoxycarbonylhexane-1,6-disulfonic acid

2-[6-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]hexanoylamino]-3-oxo-5-pentoxycarbonylhexane-1,6-disulfonic acid (PubChem CID 161306798) has the molecular formula C46H66N3O19S5+ and a molecular weight of 1125.37 g/mol. Its IUPAC name is 2-[6-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]hexanoylamino]-3-oxo-5-pentoxycarbonylhexane-1,6-disulfonic acid.

Molecular Properties

• Compound Name: 2-[6-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]hexanoylamino]-3-oxo-5-pentoxycarbonylhexane-1,6-disulfonic acid
• PubChem CID: 161306798
• Molecular Formula: C46H66N3O19S5+
• Molecular Weight: 1125.37 g/mol
• Exact Mass: 1124.29
• IUPAC Name: 2-[6-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]hexanoylamino]-3-oxo-5-pentoxycarbonylhexane-1,6-disulfonic acid
• SMILES: CCCCCOC(=O)C(CC(=O)C(CS(=O)(=O)O)NC(=O)CCCCCC1(C)/C(=C\C=C\C2=[N+](CCCS(=O)(=O)O)c3ccccc3C2(C)C)N(CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21)CS(=O)(=O)O
• InChI: InChI=1S/C46H65N3O19S5/c1-5-6-12-26-68-44(52)33(31-71(59,60)61)29-40(50)37(32-72(62,63)64)47-43(51)20-8-7-11-23-46(4)36-30-34(73(65,66)67)21-22-39(36)49(25-15-28-70(56,57)58)42(46)19-13-18-41-45(2,3)35-16-9-10-17-38(35)48(41)24-14-27-69(53,54)55/h9-10,13,16-19,21-22,30,33,37H,5-8,11-12,14-15,20,23-29,31-32H2,1-4H3,(H5-,47,51,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67)/p+1
• InChIKey: OEGRPCBIUULJBS-UHFFFAOYSA-O
• XLogP: 4.60
• TPSA: 350.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1125.37
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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-[6-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]hexanoylamino]-3-oxo-5-pentoxycarbonylhexane-1,6-disulfonic acid?

The IUPAC name of 2-[6-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]hexanoylamino]-3-oxo-5-pentoxycarbonylhexane-1,6-disulfonic acid (CID 161306798) is 2-[6-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]hexanoylamino]-3-oxo-5-pentoxycarbonylhexane-1,6-disulfonic acid.

What is the SMILES notation for 2-[6-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]hexanoylamino]-3-oxo-5-pentoxycarbonylhexane-1,6-disulfonic acid?

The canonical SMILES for 2-[6-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]hexanoylamino]-3-oxo-5-pentoxycarbonylhexane-1,6-disulfonic acid is CCCCCOC(=O)C(CC(=O)C(CS(=O)(=O)O)NC(=O)CCCCCC1(C)/C(=C\C=C\C2=[N+](CCCS(=O)(=O)O)c3ccccc3C2(C)C)N(CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21)CS(=O)(=O)O.

What is the InChIKey of 2-[6-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]hexanoylamino]-3-oxo-5-pentoxycarbonylhexane-1,6-disulfonic acid?

The InChIKey is OEGRPCBIUULJBS-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H65N3O19S5/c1-5-6-12-26-68-44(52)33(31-71(59,60)61)29-40(50)37(32-72(62,63)64)47-43(51)20-8-7-11-23-46(4)36-30-34(73(65,66)67)21-22-39(36)49(25-15-28-70(56,57)58)42(46)19-13-18-41-45(2,3)35-16-9-10-17-38(35)48(41)24-14-27-69(53,54)55/h9-10,13,16-19,21-22,30,33,37H,5-8,11-12,14-15,20,23-29,31-32H2,1-4H3,(H5-,47,51,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67)/p+1.

What are the key properties of 2-[6-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]hexanoylamino]-3-oxo-5-pentoxycarbonylhexane-1,6-disulfonic acid?

2-[6-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]hexanoylamino]-3-oxo-5-pentoxycarbonylhexane-1,6-disulfonic acid has a molecular weight of 1125.37 g/mol, XLogP of 4.60, 30 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]hexanoylamino]-3-oxo-5-pentoxycarbonylhexane-1,6-disulfonic acid is sourced from PubChem (CID 161306798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).