(2Z)-2-[(2E,4E)-5-[1-[6-[2-(2-hydroxyethoxy)ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1,3-bis(4-sulfobutyl)indole-5-sulfonic acid

C42H60N3O15S4+ — CID 144720633

About (2Z)-2-[(2E,4E)-5-[1-[6-[2-(2-hydroxyethoxy)ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1,3-bis(4-sulfobutyl)indole-5-sulfonic acid

(2Z)-2-[(2E,4E)-5-[1-[6-[2-(2-hydroxyethoxy)ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1,3-bis(4-sulfobutyl)indole-5-sulfonic acid (PubChem CID 144720633) has the molecular formula C42H60N3O15S4+ and a molecular weight of 975.22 g/mol. Its IUPAC name is (2Z)-2-[(2E,4E)-5-[1-[6-[2-(2-hydroxyethoxy)ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1,3-bis(4-sulfobutyl)indole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2Z)-2-[(2E,4E)-5-[1-[6-[2-(2-hydroxyethoxy)ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1,3-bis(4-sulfobutyl)indole-5-sulfonic acid
• PubChem CID: 144720633
• Molecular Formula: C42H60N3O15S4+
• Molecular Weight: 975.22 g/mol
• Exact Mass: 974.29
• IUPAC Name: (2Z)-2-[(2E,4E)-5-[1-[6-[2-(2-hydroxyethoxy)ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1,3-bis(4-sulfobutyl)indole-5-sulfonic acid
• SMILES: CC1(C)C(/C=C/C=C/C=C2\N(CCCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)CCCCS(=O)(=O)O)=[N+](CCCCCC(=O)NCCOCCO)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C42H59N3O15S4/c1-41(2)34-30-32(63(54,55)56)17-19-36(34)44(23-10-5-8-16-40(47)43-22-26-60-27-25-46)38(41)14-6-4-7-15-39-42(3,21-9-12-28-61(48,49)50)35-31-33(64(57,58)59)18-20-37(35)45(39)24-11-13-29-62(51,52)53/h4,6-7,14-15,17-20,30-31,46H,5,8-13,16,21-29H2,1-3H3,(H4-,43,47,48,49,50,51,52,53,54,55,56,57,58,59)/p+1
• InChIKey: NXDLKHZZWCLXPE-UHFFFAOYSA-O
• XLogP: 4.74
• TPSA: 282.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.22
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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 (2Z)-2-[(2E,4E)-5-[1-[6-[2-(2-hydroxyethoxy)ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1,3-bis(4-sulfobutyl)indole-5-sulfonic acid?

The IUPAC name of (2Z)-2-[(2E,4E)-5-[1-[6-[2-(2-hydroxyethoxy)ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1,3-bis(4-sulfobutyl)indole-5-sulfonic acid (CID 144720633) is (2Z)-2-[(2E,4E)-5-[1-[6-[2-(2-hydroxyethoxy)ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1,3-bis(4-sulfobutyl)indole-5-sulfonic acid.

What is the SMILES notation for (2Z)-2-[(2E,4E)-5-[1-[6-[2-(2-hydroxyethoxy)ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1,3-bis(4-sulfobutyl)indole-5-sulfonic acid?

The canonical SMILES for (2Z)-2-[(2E,4E)-5-[1-[6-[2-(2-hydroxyethoxy)ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1,3-bis(4-sulfobutyl)indole-5-sulfonic acid is CC1(C)C(/C=C/C=C/C=C2\N(CCCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)CCCCS(=O)(=O)O)=[N+](CCCCCC(=O)NCCOCCO)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of (2Z)-2-[(2E,4E)-5-[1-[6-[2-(2-hydroxyethoxy)ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1,3-bis(4-sulfobutyl)indole-5-sulfonic acid?

The InChIKey is NXDLKHZZWCLXPE-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H59N3O15S4/c1-41(2)34-30-32(63(54,55)56)17-19-36(34)44(23-10-5-8-16-40(47)43-22-26-60-27-25-46)38(41)14-6-4-7-15-39-42(3,21-9-12-28-61(48,49)50)35-31-33(64(57,58)59)18-20-37(35)45(39)24-11-13-29-62(51,52)53/h4,6-7,14-15,17-20,30-31,46H,5,8-13,16,21-29H2,1-3H3,(H4-,43,47,48,49,50,51,52,53,54,55,56,57,58,59)/p+1.

What are the key properties of (2Z)-2-[(2E,4E)-5-[1-[6-[2-(2-hydroxyethoxy)ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1,3-bis(4-sulfobutyl)indole-5-sulfonic acid?

(2Z)-2-[(2E,4E)-5-[1-[6-[2-(2-hydroxyethoxy)ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1,3-bis(4-sulfobutyl)indole-5-sulfonic acid has a molecular weight of 975.22 g/mol, XLogP of 4.74, 26 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(2E,4E)-5-[1-[6-[2-(2-hydroxyethoxy)ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1,3-bis(4-sulfobutyl)indole-5-sulfonic acid is sourced from PubChem (CID 144720633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).