4-[2-[7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate

C35H44N2O12S4 — CID 169438962

IUPAC4-[2-[7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate
SMILESCC1(C)C(=CC=CC=CC=CC2=[N+](CCCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)N(CCCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C35H44N2O12S4/c1-34(2)28-24-26(52(44,45)46)16-18-30(28)36(20-10-12-22-50(38,39)40)32(34)14-8-6-5-7-9-15-33-35(3,4)29-25-27(53(47,48)49)17-19-31(29)37(33)21-11-13-23-51(41,42)43/h5-9,14-19,24-25H,10-13,20-23H2,1-4H3,(H3-,38,39,40,41,42,43,44,45,46,47,48,49)
InChIKeyOPXPLXGFFFMMJH-UHFFFAOYSA-N
MW813.01 g/mol
LogP4.90
Rot. Bonds16

About 4-[2-[7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate

4-[2-[7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate (PubChem CID 169438962) has the molecular formula C35H44N2O12S4 and a molecular weight of 813.01 g/mol. Its IUPAC name is 4-[2-[7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate.

Molecular Properties

Compound Name4-[2-[7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate
PubChem CID169438962
Molecular FormulaC35H44N2O12S4
Molecular Weight813.01 g/mol
Exact Mass812.18
IUPAC Name4-[2-[7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate
SMILESCC1(C)C(=CC=CC=CC=CC2=[N+](CCCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)N(CCCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C35H44N2O12S4/c1-34(2)28-24-26(52(44,45)46)16-18-30(28)36(20-10-12-22-50(38,39)40)32(34)14-8-6-5-7-9-15-33-35(3,4)29-25-27(53(47,48)49)17-19-31(29)37(33)21-11-13-23-51(41,42)43/h5-9,14-19,24-25H,10-13,20-23H2,1-4H3,(H3-,38,39,40,41,42,43,44,45,46,47,48,49)
InChIKeyOPXPLXGFFFMMJH-UHFFFAOYSA-N
XLogP4.90
TPSA226.56 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500813.01
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate?
The IUPAC name of 4-[2-[7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate (CID 169438962) is 4-[2-[7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate.
What is the SMILES notation for 4-[2-[7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate?
The canonical SMILES for 4-[2-[7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate is CC1(C)C(=CC=CC=CC=CC2=[N+](CCCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)N(CCCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)O)cc21.
What is the InChIKey of 4-[2-[7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate?
The InChIKey is OPXPLXGFFFMMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N2O12S4/c1-34(2)28-24-26(52(44,45)46)16-18-30(28)36(20-10-12-22-50(38,39)40)32(34)14-8-6-5-7-9-15-33-35(3,4)29-25-27(53(47,48)49)17-19-31(29)37(33)21-11-13-23-51(41,42)43/h5-9,14-19,24-25H,10-13,20-23H2,1-4H3,(H3-,38,39,40,41,42,43,44,45,46,47,48,49).
What are the key properties of 4-[2-[7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate?
4-[2-[7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate has a molecular weight of 813.01 g/mol, XLogP of 4.90, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate is sourced from PubChem (CID 169438962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).