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

C53H63N4O16S4+ — CID 76835585

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

2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid (PubChem CID 76835585) has the molecular formula C53H63N4O16S4+ and a molecular weight of 1140.37 g/mol. Its IUPAC name is 2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[6-(2,5-dioxopyrrol-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: 2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid
• PubChem CID: 76835585
• Molecular Formula: C53H63N4O16S4+
• Molecular Weight: 1140.37 g/mol
• Exact Mass: 1139.31
• IUPAC Name: 2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid
• SMILES: CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)=C2Oc2ccc(CCC(=O)NCCCCCCN3C(=O)C=CC3=O)cc2)N(CCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C53H62N4O16S4/c1-52(2)42-34-40(76(67,68)69)19-21-44(42)55(30-32-74(61,62)63)46(52)23-15-37-10-9-11-38(16-24-47-53(3,4)43-35-41(77(70,71)72)20-22-45(43)56(47)31-33-75(64,65)66)51(37)73-39-17-12-36(13-18-39)14-25-48(58)54-28-7-5-6-8-29-57-49(59)26-27-50(57)60/h12-13,15-24,26-27,34-35H,5-11,14,25,28-33H2,1-4H3,(H4-,54,58,61,62,63,64,65,66,67,68,69,70,71,72)/p+1
• InChIKey: QTLQOGIYKJOVGU-UHFFFAOYSA-O
• XLogP: 6.55
• TPSA: 299.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1140.37
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[6-(2,5-dioxopyrrol-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 2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid (CID 76835585) is 2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[6-(2,5-dioxopyrrol-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 2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[6-(2,5-dioxopyrrol-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 2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid is CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)=C2Oc2ccc(CCC(=O)NCCCCCCN3C(=O)C=CC3=O)cc2)N(CCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[6-(2,5-dioxopyrrol-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 QTLQOGIYKJOVGU-UHFFFAOYSA-O. The full InChI is InChI=1S/C53H62N4O16S4/c1-52(2)42-34-40(76(67,68)69)19-21-44(42)55(30-32-74(61,62)63)46(52)23-15-37-10-9-11-38(16-24-47-53(3,4)43-35-41(77(70,71)72)20-22-45(43)56(47)31-33-75(64,65)66)51(37)73-39-17-12-36(13-18-39)14-25-48(58)54-28-7-5-6-8-29-57-49(59)26-27-50(57)60/h12-13,15-24,26-27,34-35H,5-11,14,25,28-33H2,1-4H3,(H4-,54,58,61,62,63,64,65,66,67,68,69,70,71,72)/p+1.

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

2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[6-(2,5-dioxopyrrol-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 1140.37 g/mol, XLogP of 6.55, 23 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[6-(2,5-dioxopyrrol-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 76835585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).