6-[3,3-dimethyl-2-[5-[3-methyl-4,6-disulfo-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-disulfoindol-1-ium-1-yl]hexanoic acid

C36H47N2O20S6+ — CID 175629533

About 6-[3,3-dimethyl-2-[5-[3-methyl-4,6-disulfo-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-disulfoindol-1-ium-1-yl]hexanoic acid

6-[3,3-dimethyl-2-[5-[3-methyl-4,6-disulfo-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-disulfoindol-1-ium-1-yl]hexanoic acid (PubChem CID 175629533) has the molecular formula C36H47N2O20S6+ and a molecular weight of 1020.17 g/mol. Its IUPAC name is 6-[3,3-dimethyl-2-[5-[3-methyl-4,6-disulfo-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-disulfoindol-1-ium-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[3,3-dimethyl-2-[5-[3-methyl-4,6-disulfo-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-disulfoindol-1-ium-1-yl]hexanoic acid
• PubChem CID: 175629533
• Molecular Formula: C36H47N2O20S6+
• Molecular Weight: 1020.17 g/mol
• Exact Mass: 1019.10
• IUPAC Name: 6-[3,3-dimethyl-2-[5-[3-methyl-4,6-disulfo-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-disulfoindol-1-ium-1-yl]hexanoic acid
• SMILES: CC1(C)C(C=CC=CC=C2N(CCCS(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3C2(C)CCCS(=O)(=O)O)=[N+](CCCCCC(=O)O)c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c21
• InChI: InChI=1S/C36H46N2O20S6/c1-35(2)30(37(16-9-5-8-14-32(39)40)26-20-24(61(47,48)49)22-28(33(26)35)63(53,54)55)12-6-4-7-13-31-36(3,15-10-18-59(41,42)43)34-27(38(31)17-11-19-60(44,45)46)21-25(62(50,51)52)23-29(34)64(56,57)58/h4,6-7,12-13,20-23H,5,8-11,14-19H2,1-3H3,(H6-,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58)/p+1
• InChIKey: IOCSOOSZXZIHEC-UHFFFAOYSA-O
• XLogP: 3.41
• TPSA: 369.77 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1020.17
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

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 6-[3,3-dimethyl-2-[5-[3-methyl-4,6-disulfo-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-disulfoindol-1-ium-1-yl]hexanoic acid?

The IUPAC name of 6-[3,3-dimethyl-2-[5-[3-methyl-4,6-disulfo-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-disulfoindol-1-ium-1-yl]hexanoic acid (CID 175629533) is 6-[3,3-dimethyl-2-[5-[3-methyl-4,6-disulfo-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-disulfoindol-1-ium-1-yl]hexanoic acid.

What is the SMILES notation for 6-[3,3-dimethyl-2-[5-[3-methyl-4,6-disulfo-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-disulfoindol-1-ium-1-yl]hexanoic acid?

The canonical SMILES for 6-[3,3-dimethyl-2-[5-[3-methyl-4,6-disulfo-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-disulfoindol-1-ium-1-yl]hexanoic acid is CC1(C)C(C=CC=CC=C2N(CCCS(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3C2(C)CCCS(=O)(=O)O)=[N+](CCCCCC(=O)O)c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c21.

What is the InChIKey of 6-[3,3-dimethyl-2-[5-[3-methyl-4,6-disulfo-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-disulfoindol-1-ium-1-yl]hexanoic acid?

The InChIKey is IOCSOOSZXZIHEC-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H46N2O20S6/c1-35(2)30(37(16-9-5-8-14-32(39)40)26-20-24(61(47,48)49)22-28(33(26)35)63(53,54)55)12-6-4-7-13-31-36(3,15-10-18-59(41,42)43)34-27(38(31)17-11-19-60(44,45)46)21-25(62(50,51)52)23-29(34)64(56,57)58/h4,6-7,12-13,20-23H,5,8-11,14-19H2,1-3H3,(H6-,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58)/p+1.

What are the key properties of 6-[3,3-dimethyl-2-[5-[3-methyl-4,6-disulfo-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-disulfoindol-1-ium-1-yl]hexanoic acid?

6-[3,3-dimethyl-2-[5-[3-methyl-4,6-disulfo-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-disulfoindol-1-ium-1-yl]hexanoic acid has a molecular weight of 1020.17 g/mol, XLogP of 3.41, 21 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3,3-dimethyl-2-[5-[3-methyl-4,6-disulfo-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-disulfoindol-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 175629533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).