4-[(2Z)-5-carboxy-2-[(2E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;hydron

C40H47ClN2O10S2 — CID 25195423

IUPAC4-[(2Z)-5-carboxy-2-[(2E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;hydron
SMILESCC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3\N(CCCCS(=O)(=O)[O-])c4ccc(C(=O)O)cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccc(C(=O)O)cc21.[H+]
InChIInChI=1S/C40H47ClN2O10S2/c1-39(2)30-24-28(37(44)45)12-16-32(30)42(20-5-7-22-54(48,49)50)34(39)18-14-26-10-9-11-27(36(26)41)15-19-35-40(3,4)31-25-29(38(46)47)13-17-33(31)43(35)21-6-8-23-55(51,52)53/h12-19,24-25H,5-11,20-23H2,1-4H3,(H3-,44,45,46,47,48,49,50,51,52,53)
InChIKeyHJEIDWZAADEXGG-UHFFFAOYSA-N
MW815.41 g/mol
LogP7.06
Rot. Bonds15

About 4-[(2Z)-5-carboxy-2-[(2E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;hydron

4-[(2Z)-5-carboxy-2-[(2E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;hydron (PubChem CID 25195423) has the molecular formula C40H47ClN2O10S2 and a molecular weight of 815.41 g/mol. Its IUPAC name is 4-[(2Z)-5-carboxy-2-[(2E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;hydron.

Molecular Properties

Compound Name4-[(2Z)-5-carboxy-2-[(2E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;hydron
PubChem CID25195423
Molecular FormulaC40H47ClN2O10S2
Molecular Weight815.41 g/mol
Exact Mass814.24
IUPAC Name4-[(2Z)-5-carboxy-2-[(2E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;hydron
SMILESCC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3\N(CCCCS(=O)(=O)[O-])c4ccc(C(=O)O)cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccc(C(=O)O)cc21.[H+]
InChIInChI=1S/C40H47ClN2O10S2/c1-39(2)30-24-28(37(44)45)12-16-32(30)42(20-5-7-22-54(48,49)50)34(39)18-14-26-10-9-11-27(36(26)41)15-19-35-40(3,4)31-25-29(38(46)47)13-17-33(31)43(35)21-6-8-23-55(51,52)53/h12-19,24-25H,5-11,20-23H2,1-4H3,(H3-,44,45,46,47,48,49,50,51,52,53)
InChIKeyHJEIDWZAADEXGG-UHFFFAOYSA-N
XLogP7.06
TPSA195.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.41
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2Z)-5-carboxy-2-[(2E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;hydron?
The IUPAC name of 4-[(2Z)-5-carboxy-2-[(2E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;hydron (CID 25195423) is 4-[(2Z)-5-carboxy-2-[(2E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;hydron.
What is the SMILES notation for 4-[(2Z)-5-carboxy-2-[(2E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;hydron?
The canonical SMILES for 4-[(2Z)-5-carboxy-2-[(2E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;hydron is CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3\N(CCCCS(=O)(=O)[O-])c4ccc(C(=O)O)cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccc(C(=O)O)cc21.[H+].
What is the InChIKey of 4-[(2Z)-5-carboxy-2-[(2E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;hydron?
The InChIKey is HJEIDWZAADEXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47ClN2O10S2/c1-39(2)30-24-28(37(44)45)12-16-32(30)42(20-5-7-22-54(48,49)50)34(39)18-14-26-10-9-11-27(36(26)41)15-19-35-40(3,4)31-25-29(38(46)47)13-17-33(31)43(35)21-6-8-23-55(51,52)53/h12-19,24-25H,5-11,20-23H2,1-4H3,(H3-,44,45,46,47,48,49,50,51,52,53).
What are the key properties of 4-[(2Z)-5-carboxy-2-[(2E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;hydron?
4-[(2Z)-5-carboxy-2-[(2E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;hydron has a molecular weight of 815.41 g/mol, XLogP of 7.06, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z)-5-carboxy-2-[(2E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;hydron is sourced from PubChem (CID 25195423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).