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

C48H61N2NaO14S4 — CID 173078503

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

sodium;2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[3-(4-hydroxybutoxy)phenyl]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonate;hydride (PubChem CID 173078503) has the molecular formula C48H61N2NaO14S4 and a molecular weight of 1041.27 g/mol. Its IUPAC name is sodium;2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[3-(4-hydroxybutoxy)phenyl]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonate;hydride.

Molecular Properties

• Compound Name: sodium;2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[3-(4-hydroxybutoxy)phenyl]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonate;hydride
• PubChem CID: 173078503
• Molecular Formula: C48H61N2NaO14S4
• Molecular Weight: 1041.27 g/mol
• Exact Mass: 1040.29
• IUPAC Name: sodium;2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[3-(4-hydroxybutoxy)phenyl]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)=C2c2cccc(OCCCCO)c2)N(CCCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21.[H-].[Na+]
• InChI: InChI=1S/C48H60N2O14S4.Na.H/c1-47(2)40-32-38(67(58,59)60)19-21-42(40)49(25-5-9-29-65(52,53)54)44(47)23-17-34-13-11-14-35(46(34)36-15-12-16-37(31-36)64-28-8-7-27-51)18-24-45-48(3,4)41-33-39(68(61,62)63)20-22-43(41)50(45)26-6-10-30-66(55,56)57;;/h12,15-24,31-33,51H,5-11,13-14,25-30H2,1-4H3,(H3-,52,53,54,55,56,57,58,59,60,61,62,63);;/q;+1;-1
• InChIKey: QZDYATWTAQTTJW-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 256.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1041.27
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	4
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 sodium;2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[3-(4-hydroxybutoxy)phenyl]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonate;hydride?

The IUPAC name of sodium;2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[3-(4-hydroxybutoxy)phenyl]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonate;hydride (CID 173078503) is sodium;2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[3-(4-hydroxybutoxy)phenyl]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-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[3-(4-hydroxybutoxy)phenyl]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonate;hydride?

The canonical SMILES for sodium;2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[3-(4-hydroxybutoxy)phenyl]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)=C2c2cccc(OCCCCO)c2)N(CCCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21.[H-].[Na+].

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

The InChIKey is QZDYATWTAQTTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H60N2O14S4.Na.H/c1-47(2)40-32-38(67(58,59)60)19-21-42(40)49(25-5-9-29-65(52,53)54)44(47)23-17-34-13-11-14-35(46(34)36-15-12-16-37(31-36)64-28-8-7-27-51)18-24-45-48(3,4)41-33-39(68(61,62)63)20-22-43(41)50(45)26-6-10-30-66(55,56)57;;/h12,15-24,31-33,51H,5-11,13-14,25-30H2,1-4H3,(H3-,52,53,54,55,56,57,58,59,60,61,62,63);;/q;+1;-1.

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

sodium;2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[3-(4-hydroxybutoxy)phenyl]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonate;hydride has a molecular weight of 1041.27 g/mol, XLogP of 4.62, 21 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[3-(4-hydroxybutoxy)phenyl]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonate;hydride is sourced from PubChem (CID 173078503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).