5-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]pentanoic acid;1,2,3,3-tetramethylindol-1-ium;bis(2,3,3-trimethylindole);5-(2,3,3-trimethylindol-1-ium-1-yl)pentanoic acid;bromide;chloride;iodide

C81H101BrClIN6O4 — CID 159378887

IUPAC5-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]pentanoic acid;1,2,3,3-tetramethylindol-1-ium;bis(2,3,3-trimethylindole);5-(2,3,3-trimethylindol-1-ium-1-yl)pentanoic acid;bromide;chloride;iodide
SMILESCC1=Nc2ccccc2C1(C)C.CC1=Nc2ccccc2C1(C)C.CC1=[N+](C)c2ccccc2C1(C)C.CC1=[N+](CCCCC(=O)O)c2ccccc2C1(C)C.C[N+]1=C(/C=C/C=C/C=C2/N(CCCCC(=O)O)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[Br-].[Cl-].[I-]
InChIInChI=1S/C31H36N2O2.C16H21NO2.C12H16N.2C11H13N.BrH.ClH.HI/c1-30(2)23-15-9-11-17-25(23)32(5)27(30)19-7-6-8-20-28-31(3,4)24-16-10-12-18-26(24)33(28)22-14-13-21-29(34)35;1-12-16(2,3)13-8-4-5-9-14(13)17(12)11-7-6-10-15(18)19;1-9-12(2,3)10-7-5-6-8-11(10)13(9)4;2*1-8-11(2,3)9-6-4-5-7-10(9)12-8;;;/h6-12,15-20H,13-14,21-22H2,1-5H3;4-5,8-9H,6-7,10-11H2,1-3H3;5-8H,1-4H3;2*4-7H,1-3H3;3*1H/q;;+1;;;;;/p-1
InChIKeyZCNPYWLGMDVDOH-UHFFFAOYSA-M
MW1465.00 g/mol
LogP9.94
Rot. Bonds13

About 5-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]pentanoic acid;1,2,3,3-tetramethylindol-1-ium;bis(2,3,3-trimethylindole);5-(2,3,3-trimethylindol-1-ium-1-yl)pentanoic acid;bromide;chloride;iodide

5-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]pentanoic acid;1,2,3,3-tetramethylindol-1-ium;bis(2,3,3-trimethylindole);5-(2,3,3-trimethylindol-1-ium-1-yl)pentanoic acid;bromide;chloride;iodide (PubChem CID 159378887) has the molecular formula C81H101BrClIN6O4 and a molecular weight of 1465.00 g/mol. Its IUPAC name is 5-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]pentanoic acid;1,2,3,3-tetramethylindol-1-ium;bis(2,3,3-trimethylindole);5-(2,3,3-trimethylindol-1-ium-1-yl)pentanoic acid;bromide;chloride;iodide.

Molecular Properties

Compound Name5-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]pentanoic acid;1,2,3,3-tetramethylindol-1-ium;bis(2,3,3-trimethylindole);5-(2,3,3-trimethylindol-1-ium-1-yl)pentanoic acid;bromide;chloride;iodide
PubChem CID159378887
Molecular FormulaC81H101BrClIN6O4
Molecular Weight1465.00 g/mol
Exact Mass1462.58
IUPAC Name5-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]pentanoic acid;1,2,3,3-tetramethylindol-1-ium;bis(2,3,3-trimethylindole);5-(2,3,3-trimethylindol-1-ium-1-yl)pentanoic acid;bromide;chloride;iodide
SMILESCC1=Nc2ccccc2C1(C)C.CC1=Nc2ccccc2C1(C)C.CC1=[N+](C)c2ccccc2C1(C)C.CC1=[N+](CCCCC(=O)O)c2ccccc2C1(C)C.C[N+]1=C(/C=C/C=C/C=C2/N(CCCCC(=O)O)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[Br-].[Cl-].[I-]
InChIInChI=1S/C31H36N2O2.C16H21NO2.C12H16N.2C11H13N.BrH.ClH.HI/c1-30(2)23-15-9-11-17-25(23)32(5)27(30)19-7-6-8-20-28-31(3,4)24-16-10-12-18-26(24)33(28)22-14-13-21-29(34)35;1-12-16(2,3)13-8-4-5-9-14(13)17(12)11-7-6-10-15(18)19;1-9-12(2,3)10-7-5-6-8-11(10)13(9)4;2*1-8-11(2,3)9-6-4-5-7-10(9)12-8;;;/h6-12,15-20H,13-14,21-22H2,1-5H3;4-5,8-9H,6-7,10-11H2,1-3H3;5-8H,1-4H3;2*4-7H,1-3H3;3*1H/q;;+1;;;;;/p-1
InChIKeyZCNPYWLGMDVDOH-UHFFFAOYSA-M
XLogP9.94
TPSA111.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001465.00
LogP ≤ 59.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]pentanoic acid;1,2,3,3-tetramethylindol-1-ium;bis(2,3,3-trimethylindole);5-(2,3,3-trimethylindol-1-ium-1-yl)pentanoic acid;bromide;chloride;iodide with MolForge

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Related Compounds

6-[(2E)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide
CID 171361435
6-[(2Z)-3,3-dimethyl-2-[(2E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoic acid
CID 118395433
6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-1-phosphanylhexan-1-one
CID 144904999
6-[(2Z)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide
CID 112758622
6-[2-[3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide
CID 175153013
[6-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]azanium dichloride
CID 167994860
5-[(2E)-2-[(E)-3-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]pentyl-triethylazanium
CID 163520039
(2E)-2-[(2E,4E)-5-(3,3-dimethyl-1-octadecylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-octadecylindole bromide
CID 131637555
3-[2-[2-[2-[2-[2-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid chloride
CID 86276385
ethyl 4-bromobutanoate;ethyl 4-[2-[5-[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-[(2E)-2-[(2E,4E)-5-[1-(4-ethoxy-4-oxobutyl)-2,3,3-trimethylindol-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-(2,3,3-trimethylindol-1-ium-1-yl)butanoate;1,1,3-trimethoxybutane;2,3,3-trimethylindole;dibromide
CID 159626576
6-[2-[7-[1-(5-carboxypentyl)-3,3,5-trimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]hexanoic acid
CID 175117514
6-[(2E)-2-[(E)-3-(3,3-dimethylindol-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid
CID 134426243

Frequently Asked Questions

What is the IUPAC name of 5-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]pentanoic acid;1,2,3,3-tetramethylindol-1-ium;bis(2,3,3-trimethylindole);5-(2,3,3-trimethylindol-1-ium-1-yl)pentanoic acid;bromide;chloride;iodide?
The IUPAC name of 5-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]pentanoic acid;1,2,3,3-tetramethylindol-1-ium;bis(2,3,3-trimethylindole);5-(2,3,3-trimethylindol-1-ium-1-yl)pentanoic acid;bromide;chloride;iodide (CID 159378887) is 5-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]pentanoic acid;1,2,3,3-tetramethylindol-1-ium;bis(2,3,3-trimethylindole);5-(2,3,3-trimethylindol-1-ium-1-yl)pentanoic acid;bromide;chloride;iodide.
What is the SMILES notation for 5-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]pentanoic acid;1,2,3,3-tetramethylindol-1-ium;bis(2,3,3-trimethylindole);5-(2,3,3-trimethylindol-1-ium-1-yl)pentanoic acid;bromide;chloride;iodide?
The canonical SMILES for 5-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]pentanoic acid;1,2,3,3-tetramethylindol-1-ium;bis(2,3,3-trimethylindole);5-(2,3,3-trimethylindol-1-ium-1-yl)pentanoic acid;bromide;chloride;iodide is CC1=Nc2ccccc2C1(C)C.CC1=Nc2ccccc2C1(C)C.CC1=[N+](C)c2ccccc2C1(C)C.CC1=[N+](CCCCC(=O)O)c2ccccc2C1(C)C.C[N+]1=C(/C=C/C=C/C=C2/N(CCCCC(=O)O)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[Br-].[Cl-].[I-].
What is the InChIKey of 5-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]pentanoic acid;1,2,3,3-tetramethylindol-1-ium;bis(2,3,3-trimethylindole);5-(2,3,3-trimethylindol-1-ium-1-yl)pentanoic acid;bromide;chloride;iodide?
The InChIKey is ZCNPYWLGMDVDOH-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H36N2O2.C16H21NO2.C12H16N.2C11H13N.BrH.ClH.HI/c1-30(2)23-15-9-11-17-25(23)32(5)27(30)19-7-6-8-20-28-31(3,4)24-16-10-12-18-26(24)33(28)22-14-13-21-29(34)35;1-12-16(2,3)13-8-4-5-9-14(13)17(12)11-7-6-10-15(18)19;1-9-12(2,3)10-7-5-6-8-11(10)13(9)4;2*1-8-11(2,3)9-6-4-5-7-10(9)12-8;;;/h6-12,15-20H,13-14,21-22H2,1-5H3;4-5,8-9H,6-7,10-11H2,1-3H3;5-8H,1-4H3;2*4-7H,1-3H3;3*1H/q;;+1;;;;;/p-1.
What are the key properties of 5-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]pentanoic acid;1,2,3,3-tetramethylindol-1-ium;bis(2,3,3-trimethylindole);5-(2,3,3-trimethylindol-1-ium-1-yl)pentanoic acid;bromide;chloride;iodide?
5-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]pentanoic acid;1,2,3,3-tetramethylindol-1-ium;bis(2,3,3-trimethylindole);5-(2,3,3-trimethylindol-1-ium-1-yl)pentanoic acid;bromide;chloride;iodide has a molecular weight of 1465.00 g/mol, XLogP of 9.94, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]pentanoic acid;1,2,3,3-tetramethylindol-1-ium;bis(2,3,3-trimethylindole);5-(2,3,3-trimethylindol-1-ium-1-yl)pentanoic acid;bromide;chloride;iodide is sourced from PubChem (CID 159378887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).