1-[2-[7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-yl]sulfonylpiperidine-4-carboxylic acid

C41H54N3O13S4+ — CID 73303219

IUPAC1-[2-[7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-yl]sulfonylpiperidine-4-carboxylic acid
SMILESCC1(C)C(=CC=CC=CC=CC2=[N+](CCCCS(=O)(=O)O)c3ccc(S(=O)(=O)N4CCC(C(=O)O)CC4)cc3C2(C)C)N(CCCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C41H53N3O13S4/c1-40(2)33-28-31(60(53,54)42-24-20-30(21-25-42)39(45)46)16-18-35(33)43(22-10-12-26-58(47,48)49)37(40)14-8-6-5-7-9-15-38-41(3,4)34-29-32(61(55,56)57)17-19-36(34)44(38)23-11-13-27-59(50,51)52/h5-9,14-19,28-30H,10-13,20-27H2,1-4H3,(H3-,45,46,47,48,49,50,51,52,55,56,57)/p+1
InChIKeyWBGBTLFNWHFIPK-UHFFFAOYSA-O
MW925.16 g/mol
LogP5.48
Rot. Bonds18

About 1-[2-[7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-yl]sulfonylpiperidine-4-carboxylic acid

1-[2-[7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-yl]sulfonylpiperidine-4-carboxylic acid (PubChem CID 73303219) has the molecular formula C41H54N3O13S4+ and a molecular weight of 925.16 g/mol. Its IUPAC name is 1-[2-[7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-yl]sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-yl]sulfonylpiperidine-4-carboxylic acid
PubChem CID73303219
Molecular FormulaC41H54N3O13S4+
Molecular Weight925.16 g/mol
Exact Mass924.25
IUPAC Name1-[2-[7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-yl]sulfonylpiperidine-4-carboxylic acid
SMILESCC1(C)C(=CC=CC=CC=CC2=[N+](CCCCS(=O)(=O)O)c3ccc(S(=O)(=O)N4CCC(C(=O)O)CC4)cc3C2(C)C)N(CCCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C41H53N3O13S4/c1-40(2)33-28-31(60(53,54)42-24-20-30(21-25-42)39(45)46)16-18-35(33)43(22-10-12-26-58(47,48)49)37(40)14-8-6-5-7-9-15-38-41(3,4)34-29-32(61(55,56)57)17-19-36(34)44(38)23-11-13-27-59(50,51)52/h5-9,14-19,28-30H,10-13,20-27H2,1-4H3,(H3-,45,46,47,48,49,50,51,52,55,56,57)/p+1
InChIKeyWBGBTLFNWHFIPK-UHFFFAOYSA-O
XLogP5.48
TPSA244.04 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.16
LogP ≤ 55.48
H-Bond Donors ≤ 54
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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Related Compounds

6-[2-[(1E,3E,5E,7Z)-7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 126455180
1-(5-carboxypentyl)-2-[(1E,3E,5Z)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 137239707
6-[2-[5-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 90699822
2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
CID 58195778
(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(7-methyl-6-oxooctyl)indole-5-sulfonic acid
CID 170645685
(2Z)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-[6-oxo-6-(prop-2-ynylamino)hexyl]indole-5-sulfonic acid
CID 167996518
3-[2-[7-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate
CID 171902143
potassium 4-[(2E)-5-chloro-2-[(2E,4E,6E)-7-[5-chloro-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
CID 156685332
(2E)-1-(3-acetylsulfanylpropyl)-2-[(2E,4E)-5-[1-(3-acetylsulfanylpropyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
CID 10147246
(2E)-2-[(2E)-2-[2-(2,6-dichlorophenyl)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
CID 56969344
4-[[2-[(1E,3E,5E)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]methyl]benzoic acid
CID 177490381
(2Z)-1-[3-[(2-chloroacetyl)amino]propyl]-2-[(2E,4E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
CID 89289382

Frequently Asked Questions

What is the IUPAC name of 1-[2-[7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-yl]sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-yl]sulfonylpiperidine-4-carboxylic acid (CID 73303219) is 1-[2-[7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-yl]sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-yl]sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-yl]sulfonylpiperidine-4-carboxylic acid is CC1(C)C(=CC=CC=CC=CC2=[N+](CCCCS(=O)(=O)O)c3ccc(S(=O)(=O)N4CCC(C(=O)O)CC4)cc3C2(C)C)N(CCCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21.
What is the InChIKey of 1-[2-[7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-yl]sulfonylpiperidine-4-carboxylic acid?
The InChIKey is WBGBTLFNWHFIPK-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H53N3O13S4/c1-40(2)33-28-31(60(53,54)42-24-20-30(21-25-42)39(45)46)16-18-35(33)43(22-10-12-26-58(47,48)49)37(40)14-8-6-5-7-9-15-38-41(3,4)34-29-32(61(55,56)57)17-19-36(34)44(38)23-11-13-27-59(50,51)52/h5-9,14-19,28-30H,10-13,20-27H2,1-4H3,(H3-,45,46,47,48,49,50,51,52,55,56,57)/p+1.
What are the key properties of 1-[2-[7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-yl]sulfonylpiperidine-4-carboxylic acid?
1-[2-[7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-yl]sulfonylpiperidine-4-carboxylic acid has a molecular weight of 925.16 g/mol, XLogP of 5.48, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-yl]sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 73303219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).