sodium;2-[2-[2-[3-(4-carboxybutyl)-2,4,6-trifluorophenyl]-3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonate;hydride

C49H58F3N2NaO14S4 — CID 173078517

About sodium;2-[2-[2-[3-(4-carboxybutyl)-2,4,6-trifluorophenyl]-3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonate;hydride

sodium;2-[2-[2-[3-(4-carboxybutyl)-2,4,6-trifluorophenyl]-3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonate;hydride (PubChem CID 173078517) has the molecular formula C49H58F3N2NaO14S4 and a molecular weight of 1107.25 g/mol. Its IUPAC name is sodium;2-[2-[2-[3-(4-carboxybutyl)-2,4,6-trifluorophenyl]-3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonate;hydride.

Molecular Properties

• Compound Name: sodium;2-[2-[2-[3-(4-carboxybutyl)-2,4,6-trifluorophenyl]-3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonate;hydride
• PubChem CID: 173078517
• Molecular Formula: C49H58F3N2NaO14S4
• Molecular Weight: 1107.25 g/mol
• Exact Mass: 1106.26
• IUPAC Name: sodium;2-[2-[2-[3-(4-carboxybutyl)-2,4,6-trifluorophenyl]-3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonate;hydride
• SMILES: CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)[O-])cc4C3(C)C)=C2c2c(F)cc(F)c(CCCCC(=O)O)c2F)N(CCCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21.[H-].[Na+]
• InChI: InChI=1S/C49H57F3N2O14S4.Na.H/c1-48(2)36-28-33(71(63,64)65)18-20-40(36)53(24-7-9-26-69(57,58)59)42(48)22-16-31-12-11-13-32(45(31)46-39(51)30-38(50)35(47(46)52)14-5-6-15-44(55)56)17-23-43-49(3,4)37-29-34(72(66,67)68)19-21-41(37)54(43)25-8-10-27-70(60,61)62;;/h16-23,28-30H,5-15,24-27H2,1-4H3,(H4-,55,56,57,58,59,60,61,62,63,64,65,66,67,68);;/q;+1;-1
• InChIKey: MYHRNORZQAJADM-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 263.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1107.25
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 sodium;2-[2-[2-[3-(4-carboxybutyl)-2,4,6-trifluorophenyl]-3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonate;hydride?

The IUPAC name of sodium;2-[2-[2-[3-(4-carboxybutyl)-2,4,6-trifluorophenyl]-3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonate;hydride (CID 173078517) is sodium;2-[2-[2-[3-(4-carboxybutyl)-2,4,6-trifluorophenyl]-3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonate;hydride.

What is the SMILES notation for sodium;2-[2-[2-[3-(4-carboxybutyl)-2,4,6-trifluorophenyl]-3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonate;hydride?

The canonical SMILES for sodium;2-[2-[2-[3-(4-carboxybutyl)-2,4,6-trifluorophenyl]-3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonate;hydride is CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)[O-])cc4C3(C)C)=C2c2c(F)cc(F)c(CCCCC(=O)O)c2F)N(CCCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21.[H-].[Na+].

What is the InChIKey of sodium;2-[2-[2-[3-(4-carboxybutyl)-2,4,6-trifluorophenyl]-3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonate;hydride?

The InChIKey is MYHRNORZQAJADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H57F3N2O14S4.Na.H/c1-48(2)36-28-33(71(63,64)65)18-20-40(36)53(24-7-9-26-69(57,58)59)42(48)22-16-31-12-11-13-32(45(31)46-39(51)30-38(50)35(47(46)52)14-5-6-15-44(55)56)17-23-43-49(3,4)37-29-34(72(66,67)68)19-21-41(37)54(43)25-8-10-27-70(60,61)62;;/h16-23,28-30H,5-15,24-27H2,1-4H3,(H4-,55,56,57,58,59,60,61,62,63,64,65,66,67,68);;/q;+1;-1.

What are the key properties of sodium;2-[2-[2-[3-(4-carboxybutyl)-2,4,6-trifluorophenyl]-3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonate;hydride?

sodium;2-[2-[2-[3-(4-carboxybutyl)-2,4,6-trifluorophenyl]-3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonate;hydride has a molecular weight of 1107.25 g/mol, XLogP of 5.68, 21 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-[2-[2-[3-(4-carboxybutyl)-2,4,6-trifluorophenyl]-3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonate;hydride is sourced from PubChem (CID 173078517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).