3-[[4-[2-[3,3-dimethyl-5-sulfo-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]-2-[2-[3,3-dimethyl-5-(trioxidanylsulfanyl)-1-[3-(trioxidanylsulfanyl)propyl]indol-1-ium-2-yl]ethenyl]-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]sulfanyl]propanoic acid

C41H52N3O14S5+ — CID 72577014

IUPAC3-[[4-[2-[3,3-dimethyl-5-sulfo-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]-2-[2-[3,3-dimethyl-5-(trioxidanylsulfanyl)-1-[3-(trioxidanylsulfanyl)propyl]indol-1-ium-2-yl]ethenyl]-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]sulfanyl]propanoic acid
SMILESCN1C2CCC1C(C=CC1=[N+](CCCSOOO)c3ccc(SOOO)cc3C1(C)C)=C(SCCC(=O)O)C2=CC=C1N(CCCSOOO)c2ccc(S(=O)(=O)O)cc2C1(C)C
InChIInChI=1S/C41H51N3O14S5/c1-40(2)30-24-26(62-58-55-49)8-12-34(30)43(19-6-21-60-56-53-47)36(40)16-10-28-32-14-15-33(42(32)5)29(39(28)59-23-18-38(45)46)11-17-37-41(3,4)31-25-27(63(50,51)52)9-13-35(31)44(37)20-7-22-61-57-54-48/h8-13,16-17,24-25,32-33H,6-7,14-15,18-23H2,1-5H3,(H4-,45,46,47,48,49,50,51,52)/p+1
InChIKeyXFBISQRSJYADOQ-UHFFFAOYSA-O
MW971.21 g/mol
LogP8.76
Rot. Bonds23

About 3-[[4-[2-[3,3-dimethyl-5-sulfo-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]-2-[2-[3,3-dimethyl-5-(trioxidanylsulfanyl)-1-[3-(trioxidanylsulfanyl)propyl]indol-1-ium-2-yl]ethenyl]-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]sulfanyl]propanoic acid

3-[[4-[2-[3,3-dimethyl-5-sulfo-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]-2-[2-[3,3-dimethyl-5-(trioxidanylsulfanyl)-1-[3-(trioxidanylsulfanyl)propyl]indol-1-ium-2-yl]ethenyl]-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]sulfanyl]propanoic acid (PubChem CID 72577014) has the molecular formula C41H52N3O14S5+ and a molecular weight of 971.21 g/mol. Its IUPAC name is 3-[[4-[2-[3,3-dimethyl-5-sulfo-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]-2-[2-[3,3-dimethyl-5-(trioxidanylsulfanyl)-1-[3-(trioxidanylsulfanyl)propyl]indol-1-ium-2-yl]ethenyl]-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[4-[2-[3,3-dimethyl-5-sulfo-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]-2-[2-[3,3-dimethyl-5-(trioxidanylsulfanyl)-1-[3-(trioxidanylsulfanyl)propyl]indol-1-ium-2-yl]ethenyl]-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]sulfanyl]propanoic acid
PubChem CID72577014
Molecular FormulaC41H52N3O14S5+
Molecular Weight971.21 g/mol
Exact Mass970.20
IUPAC Name3-[[4-[2-[3,3-dimethyl-5-sulfo-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]-2-[2-[3,3-dimethyl-5-(trioxidanylsulfanyl)-1-[3-(trioxidanylsulfanyl)propyl]indol-1-ium-2-yl]ethenyl]-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]sulfanyl]propanoic acid
SMILESCN1C2CCC1C(C=CC1=[N+](CCCSOOO)c3ccc(SOOO)cc3C1(C)C)=C(SCCC(=O)O)C2=CC=C1N(CCCSOOO)c2ccc(S(=O)(=O)O)cc2C1(C)C
InChIInChI=1S/C41H51N3O14S5/c1-40(2)30-24-26(62-58-55-49)8-12-34(30)43(19-6-21-60-56-53-47)36(40)16-10-28-32-14-15-33(42(32)5)29(39(28)59-23-18-38(45)46)11-17-37-41(3,4)31-25-27(63(50,51)52)9-13-35(31)44(37)20-7-22-61-57-54-48/h8-13,16-17,24-25,32-33H,6-7,14-15,18-23H2,1-5H3,(H4-,45,46,47,48,49,50,51,52)/p+1
InChIKeyXFBISQRSJYADOQ-UHFFFAOYSA-O
XLogP8.76
TPSA217.23 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.21
LogP ≤ 58.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-1-(2-sulfoethyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 59439515
6-[(2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 59080735
6-[2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoic acid
CID 59060427
2-[(3E)-3-[3,3-dimethyl-1-(2-sulfoethyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 59098575
6-[(2E)-2-[(2E)-2-[[1-(5-carboxypentyl)-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]methylidene]butylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 59080743
3-[(1E,3Z,5E,7E)-1-[3,3-dimethyl-1-(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]-7-[3,3-dimethyl-5-sulfo-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]hepta-1,3,5-trien-4-yl]benzoic acid
CID 59623531
(2Z)-2-[(2Z,4Z,6E)-4-chloro-7-[3,3-dimethyl-1-(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
CID 59100601
3-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]-2-(2-sulfoethylsulfanyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]propane-1-sulfonic acid
CID 59399953
(2E)-2-[(2Z,4E)-5-[3,3-dimethyl-5-(trioxidanylsulfanyl)-1-[3-(trioxidanylsulfanyl)propyl]indol-1-ium-2-yl]-3-(3-pentylphenyl)penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid
CID 59623589
2-[3-[3,3-dimethyl-1-(sulfomethyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(sulfomethyl)indole-5-sulfonic acid
CID 58648847
2-[2-[3-[2-[3,3-dimethyl-1-(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(6-oxoheptyl)indole-5-sulfonic acid
CID 76598216
4-[2-[(E)-2-[(3E)-2-(10-carboxydecylamino)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[[11-(2,5-dioxopyrrolidin-1-yl)oxy-11-oxoundecyl]amino]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]butane-1-sulfonate
CID 162084553

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[3,3-dimethyl-5-sulfo-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]-2-[2-[3,3-dimethyl-5-(trioxidanylsulfanyl)-1-[3-(trioxidanylsulfanyl)propyl]indol-1-ium-2-yl]ethenyl]-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[4-[2-[3,3-dimethyl-5-sulfo-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]-2-[2-[3,3-dimethyl-5-(trioxidanylsulfanyl)-1-[3-(trioxidanylsulfanyl)propyl]indol-1-ium-2-yl]ethenyl]-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]sulfanyl]propanoic acid (CID 72577014) is 3-[[4-[2-[3,3-dimethyl-5-sulfo-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]-2-[2-[3,3-dimethyl-5-(trioxidanylsulfanyl)-1-[3-(trioxidanylsulfanyl)propyl]indol-1-ium-2-yl]ethenyl]-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[4-[2-[3,3-dimethyl-5-sulfo-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]-2-[2-[3,3-dimethyl-5-(trioxidanylsulfanyl)-1-[3-(trioxidanylsulfanyl)propyl]indol-1-ium-2-yl]ethenyl]-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[4-[2-[3,3-dimethyl-5-sulfo-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]-2-[2-[3,3-dimethyl-5-(trioxidanylsulfanyl)-1-[3-(trioxidanylsulfanyl)propyl]indol-1-ium-2-yl]ethenyl]-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]sulfanyl]propanoic acid is CN1C2CCC1C(C=CC1=[N+](CCCSOOO)c3ccc(SOOO)cc3C1(C)C)=C(SCCC(=O)O)C2=CC=C1N(CCCSOOO)c2ccc(S(=O)(=O)O)cc2C1(C)C.
What is the InChIKey of 3-[[4-[2-[3,3-dimethyl-5-sulfo-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]-2-[2-[3,3-dimethyl-5-(trioxidanylsulfanyl)-1-[3-(trioxidanylsulfanyl)propyl]indol-1-ium-2-yl]ethenyl]-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]sulfanyl]propanoic acid?
The InChIKey is XFBISQRSJYADOQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H51N3O14S5/c1-40(2)30-24-26(62-58-55-49)8-12-34(30)43(19-6-21-60-56-53-47)36(40)16-10-28-32-14-15-33(42(32)5)29(39(28)59-23-18-38(45)46)11-17-37-41(3,4)31-25-27(63(50,51)52)9-13-35(31)44(37)20-7-22-61-57-54-48/h8-13,16-17,24-25,32-33H,6-7,14-15,18-23H2,1-5H3,(H4-,45,46,47,48,49,50,51,52)/p+1.
What are the key properties of 3-[[4-[2-[3,3-dimethyl-5-sulfo-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]-2-[2-[3,3-dimethyl-5-(trioxidanylsulfanyl)-1-[3-(trioxidanylsulfanyl)propyl]indol-1-ium-2-yl]ethenyl]-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]sulfanyl]propanoic acid?
3-[[4-[2-[3,3-dimethyl-5-sulfo-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]-2-[2-[3,3-dimethyl-5-(trioxidanylsulfanyl)-1-[3-(trioxidanylsulfanyl)propyl]indol-1-ium-2-yl]ethenyl]-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]sulfanyl]propanoic acid has a molecular weight of 971.21 g/mol, XLogP of 8.76, 23 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[3,3-dimethyl-5-sulfo-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]-2-[2-[3,3-dimethyl-5-(trioxidanylsulfanyl)-1-[3-(trioxidanylsulfanyl)propyl]indol-1-ium-2-yl]ethenyl]-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 72577014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).