2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[(3-hydroxy-3,3-diphosphonopropyl)amino]-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid

C50H66N3O21P2S4+ — CID 2723585

About 2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[(3-hydroxy-3,3-diphosphonopropyl)amino]-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid

2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[(3-hydroxy-3,3-diphosphonopropyl)amino]-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid (PubChem CID 2723585) has the molecular formula C50H66N3O21P2S4+ and a molecular weight of 1235.29 g/mol. Its IUPAC name is 2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[(3-hydroxy-3,3-diphosphonopropyl)amino]-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid.

Molecular Properties

• Compound Name: 2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[(3-hydroxy-3,3-diphosphonopropyl)amino]-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
• PubChem CID: 2723585
• Molecular Formula: C50H66N3O21P2S4+
• Molecular Weight: 1235.29 g/mol
• Exact Mass: 1234.25
• IUPAC Name: 2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[(3-hydroxy-3,3-diphosphonopropyl)amino]-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
• SMILES: CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)=C2Oc2ccc(CCC(=O)NCCC(O)(P(=O)(O)O)P(=O)(O)O)cc2)N(CCCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C50H65N3O21P2S4/c1-48(2)40-32-38(79(68,69)70)19-21-42(40)52(28-5-7-30-77(62,63)64)44(48)23-15-35-10-9-11-36(16-24-45-49(3,4)41-33-39(80(71,72)73)20-22-43(41)53(45)29-6-8-31-78(65,66)67)47(35)74-37-17-12-34(13-18-37)14-25-46(54)51-27-26-50(55,75(56,57)58)76(59,60)61/h12-13,15-24,32-33,55H,5-11,14,25-31H2,1-4H3,(H8-,51,54,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73)/p+1
• InChIKey: UKFGXUHXIGTCQD-UHFFFAOYSA-O
• XLogP: 6.01
• TPSA: 397.35 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1235.29
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[(3-hydroxy-3,3-diphosphonopropyl)amino]-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid?

The IUPAC name of 2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[(3-hydroxy-3,3-diphosphonopropyl)amino]-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid (CID 2723585) is 2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[(3-hydroxy-3,3-diphosphonopropyl)amino]-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid.

What is the SMILES notation for 2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[(3-hydroxy-3,3-diphosphonopropyl)amino]-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid?

The canonical SMILES for 2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[(3-hydroxy-3,3-diphosphonopropyl)amino]-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid is CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)=C2Oc2ccc(CCC(=O)NCCC(O)(P(=O)(O)O)P(=O)(O)O)cc2)N(CCCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[(3-hydroxy-3,3-diphosphonopropyl)amino]-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid?

The InChIKey is UKFGXUHXIGTCQD-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H65N3O21P2S4/c1-48(2)40-32-38(79(68,69)70)19-21-42(40)52(28-5-7-30-77(62,63)64)44(48)23-15-35-10-9-11-36(16-24-45-49(3,4)41-33-39(80(71,72)73)20-22-43(41)53(45)29-6-8-31-78(65,66)67)47(35)74-37-17-12-34(13-18-37)14-25-46(54)51-27-26-50(55,75(56,57)58)76(59,60)61/h12-13,15-24,32-33,55H,5-11,14,25-31H2,1-4H3,(H8-,51,54,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73)/p+1.

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

2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[(3-hydroxy-3,3-diphosphonopropyl)amino]-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid has a molecular weight of 1235.29 g/mol, XLogP of 6.01, 25 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[(3-hydroxy-3,3-diphosphonopropyl)amino]-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid is sourced from PubChem (CID 2723585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).