3-[3,3-dimethyl-2-[5-[3-methyl-3-[6-oxo-6-(prop-2-ynylamino)hexyl]-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate

C39H49N3O13S4 — CID 172639544

About 3-[3,3-dimethyl-2-[5-[3-methyl-3-[6-oxo-6-(prop-2-ynylamino)hexyl]-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate

3-[3,3-dimethyl-2-[5-[3-methyl-3-[6-oxo-6-(prop-2-ynylamino)hexyl]-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate (PubChem CID 172639544) has the molecular formula C39H49N3O13S4 and a molecular weight of 896.10 g/mol. Its IUPAC name is 3-[3,3-dimethyl-2-[5-[3-methyl-3-[6-oxo-6-(prop-2-ynylamino)hexyl]-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[3,3-dimethyl-2-[5-[3-methyl-3-[6-oxo-6-(prop-2-ynylamino)hexyl]-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate
• PubChem CID: 172639544
• Molecular Formula: C39H49N3O13S4
• Molecular Weight: 896.10 g/mol
• Exact Mass: 895.21
• IUPAC Name: 3-[3,3-dimethyl-2-[5-[3-methyl-3-[6-oxo-6-(prop-2-ynylamino)hexyl]-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate
• SMILES: C#CCNC(=O)CCCCCC1(C)C(=CC=CC=CC2=[N+](CCCS(=O)(=O)[O-])c3ccc(S(=O)(=O)O)cc3C2(C)C)N(CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C39H49N3O13S4/c1-5-22-40-37(43)16-10-7-11-21-39(4)32-28-30(59(53,54)55)18-20-34(32)42(24-13-26-57(47,48)49)36(39)15-9-6-8-14-35-38(2,3)31-27-29(58(50,51)52)17-19-33(31)41(35)23-12-25-56(44,45)46/h1,6,8-9,14-15,17-20,27-28H,7,10-13,16,21-26H2,2-4H3,(H4-,40,43,44,45,46,47,48,49,50,51,52,53,54,55)
• InChIKey: RGOFQBPAAHAVRQ-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 255.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.10
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3,3-dimethyl-2-[5-[3-methyl-3-[6-oxo-6-(prop-2-ynylamino)hexyl]-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate?

The IUPAC name of 3-[3,3-dimethyl-2-[5-[3-methyl-3-[6-oxo-6-(prop-2-ynylamino)hexyl]-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate (CID 172639544) is 3-[3,3-dimethyl-2-[5-[3-methyl-3-[6-oxo-6-(prop-2-ynylamino)hexyl]-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[3,3-dimethyl-2-[5-[3-methyl-3-[6-oxo-6-(prop-2-ynylamino)hexyl]-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate?

The canonical SMILES for 3-[3,3-dimethyl-2-[5-[3-methyl-3-[6-oxo-6-(prop-2-ynylamino)hexyl]-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate is C#CCNC(=O)CCCCCC1(C)C(=CC=CC=CC2=[N+](CCCS(=O)(=O)[O-])c3ccc(S(=O)(=O)O)cc3C2(C)C)N(CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 3-[3,3-dimethyl-2-[5-[3-methyl-3-[6-oxo-6-(prop-2-ynylamino)hexyl]-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate?

The InChIKey is RGOFQBPAAHAVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49N3O13S4/c1-5-22-40-37(43)16-10-7-11-21-39(4)32-28-30(59(53,54)55)18-20-34(32)42(24-13-26-57(47,48)49)36(39)15-9-6-8-14-35-38(2,3)31-27-29(58(50,51)52)17-19-33(31)41(35)23-12-25-56(44,45)46/h1,6,8-9,14-15,17-20,27-28H,7,10-13,16,21-26H2,2-4H3,(H4-,40,43,44,45,46,47,48,49,50,51,52,53,54,55).

What are the key properties of 3-[3,3-dimethyl-2-[5-[3-methyl-3-[6-oxo-6-(prop-2-ynylamino)hexyl]-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate?

3-[3,3-dimethyl-2-[5-[3-methyl-3-[6-oxo-6-(prop-2-ynylamino)hexyl]-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 896.10 g/mol, XLogP of 4.24, 20 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,3-dimethyl-2-[5-[3-methyl-3-[6-oxo-6-(prop-2-ynylamino)hexyl]-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 172639544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).