(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[6-(2-methylidene-5-oxopyrrol-1-yl)hexylamino]-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid

C54H65N4O15S4+ — CID 173496068

About (2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[6-(2-methylidene-5-oxopyrrol-1-yl)hexylamino]-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid

(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[6-(2-methylidene-5-oxopyrrol-1-yl)hexylamino]-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid (PubChem CID 173496068) has the molecular formula C54H65N4O15S4+ and a molecular weight of 1138.39 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[6-(2-methylidene-5-oxopyrrol-1-yl)hexylamino]-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[6-(2-methylidene-5-oxopyrrol-1-yl)hexylamino]-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid
• PubChem CID: 173496068
• Molecular Formula: C54H65N4O15S4+
• Molecular Weight: 1138.39 g/mol
• Exact Mass: 1137.33
• IUPAC Name: (2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[6-(2-methylidene-5-oxopyrrol-1-yl)hexylamino]-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid
• SMILES: C=C1C=CC(=O)N1CCCCCCNC(=O)CCc1ccc(OC2=C(/C=C/C3=[N+](CCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC/C2=C\C=C2\N(CCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)cc1
• InChI: InChI=1S/C54H64N4O15S4/c1-37-13-28-51(60)56(37)30-9-7-6-8-29-55-50(59)27-16-38-14-19-41(20-15-38)73-52-39(17-25-48-53(2,3)44-35-42(76(67,68)69)21-23-46(44)57(48)31-33-74(61,62)63)11-10-12-40(52)18-26-49-54(4,5)45-36-43(77(70,71)72)22-24-47(45)58(49)32-34-75(64,65)66/h13-15,17-26,28,35-36H,1,6-12,16,27,29-34H2,2-5H3,(H4-,55,59,61,62,63,64,65,66,67,68,69,70,71,72)/p+1
• InChIKey: HGKRKUIHFTUFTR-UHFFFAOYSA-O
• XLogP: 7.53
• TPSA: 282.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1138.39
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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 (2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[6-(2-methylidene-5-oxopyrrol-1-yl)hexylamino]-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid?

The IUPAC name of (2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[6-(2-methylidene-5-oxopyrrol-1-yl)hexylamino]-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid (CID 173496068) is (2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[6-(2-methylidene-5-oxopyrrol-1-yl)hexylamino]-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid.

What is the SMILES notation for (2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[6-(2-methylidene-5-oxopyrrol-1-yl)hexylamino]-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid?

The canonical SMILES for (2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[6-(2-methylidene-5-oxopyrrol-1-yl)hexylamino]-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid is C=C1C=CC(=O)N1CCCCCCNC(=O)CCc1ccc(OC2=C(/C=C/C3=[N+](CCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC/C2=C\C=C2\N(CCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)cc1.

What is the InChIKey of (2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[6-(2-methylidene-5-oxopyrrol-1-yl)hexylamino]-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid?

The InChIKey is HGKRKUIHFTUFTR-UHFFFAOYSA-O. The full InChI is InChI=1S/C54H64N4O15S4/c1-37-13-28-51(60)56(37)30-9-7-6-8-29-55-50(59)27-16-38-14-19-41(20-15-38)73-52-39(17-25-48-53(2,3)44-35-42(76(67,68)69)21-23-46(44)57(48)31-33-74(61,62)63)11-10-12-40(52)18-26-49-54(4,5)45-36-43(77(70,71)72)22-24-47(45)58(49)32-34-75(64,65)66/h13-15,17-26,28,35-36H,1,6-12,16,27,29-34H2,2-5H3,(H4-,55,59,61,62,63,64,65,66,67,68,69,70,71,72)/p+1.

What are the key properties of (2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[6-(2-methylidene-5-oxopyrrol-1-yl)hexylamino]-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid?

(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[6-(2-methylidene-5-oxopyrrol-1-yl)hexylamino]-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid has a molecular weight of 1138.39 g/mol, XLogP of 7.53, 23 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[6-(2-methylidene-5-oxopyrrol-1-yl)hexylamino]-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid is sourced from PubChem (CID 173496068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).