1,1-dimethoxyethane;ethyl 4-bromobutanoate;ethyl 4-[2-[3-[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-[(2E)-2-[(E)-3-[1-(4-ethoxy-4-oxobutyl)-2,3,3-trimethylindol-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-(2,3,3-trimethylindol-1-ium-1-yl)butanoate;methane;2,3,3-trimethylindole;dibromide

C113H167Br3N6O14 — CID 159374314

IUPAC1,1-dimethoxyethane;ethyl 4-bromobutanoate;ethyl 4-[2-[3-[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-[(2E)-2-[(E)-3-[1-(4-ethoxy-4-oxobutyl)-2,3,3-trimethylindol-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-(2,3,3-trimethylindol-1-ium-1-yl)butanoate;methane;2,3,3-trimethylindole;dibromide
SMILESC.C.C.C.CC1=Nc2ccccc2C1(C)C.CCOC(=O)CCCBr.CCOC(=O)CCCN1/C(=C/C=C/C2(C)N(CCCC(=O)OCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.CCOC(=O)CCCN1C(=CC=CC2=[N+](CCCC(=O)OCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.CCOC(=O)CCC[N+]1=C(C)C(C)(C)c2ccccc21.COC(C)OC.[Br-].[Br-]
InChIInChI=1S/C36H48N2O4.C35H45N2O4.C17H24NO2.C11H13N.C6H11BrO2.C4H10O2.4CH4.2BrH/c1-8-41-32(39)22-15-25-37-29-19-12-10-17-27(29)34(3,4)31(37)21-14-24-36(7)35(5,6)28-18-11-13-20-30(28)38(36)26-16-23-33(40)42-9-2;1-7-40-32(38)22-14-24-36-28-18-11-9-16-26(28)34(3,4)30(36)20-13-21-31-35(5,6)27-17-10-12-19-29(27)37(31)25-15-23-33(39)41-8-2;1-5-20-16(19)11-8-12-18-13(2)17(3,4)14-9-6-7-10-15(14)18;1-8-11(2,3)9-6-4-5-7-10(9)12-8;1-2-9-6(8)4-3-5-7;1-4(5-2)6-3;;;;;;/h10-14,17-21,24H,8-9,15-16,22-23,25-26H2,1-7H3;9-13,16-21H,7-8,14-15,22-25H2,1-6H3;6-7,9-10H,5,8,11-12H2,1-4H3;4-7H,1-3H3;2-5H2,1H3;4H,1-3H3;4*1H4;2*1H/q;2*+1;;;;;;;;;/p-2/b24-14+,31-21+;;;;;;;;;;;
InChIKeyTWNCWSNLQXKBSB-FINYPEKYSA-L
MW2073.32 g/mol
LogP19.85
Rot. Bonds35

About 1,1-dimethoxyethane;ethyl 4-bromobutanoate;ethyl 4-[2-[3-[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-[(2E)-2-[(E)-3-[1-(4-ethoxy-4-oxobutyl)-2,3,3-trimethylindol-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-(2,3,3-trimethylindol-1-ium-1-yl)butanoate;methane;2,3,3-trimethylindole;dibromide

1,1-dimethoxyethane;ethyl 4-bromobutanoate;ethyl 4-[2-[3-[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-[(2E)-2-[(E)-3-[1-(4-ethoxy-4-oxobutyl)-2,3,3-trimethylindol-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-(2,3,3-trimethylindol-1-ium-1-yl)butanoate;methane;2,3,3-trimethylindole;dibromide (PubChem CID 159374314) has the molecular formula C113H167Br3N6O14 and a molecular weight of 2073.32 g/mol. Its IUPAC name is 1,1-dimethoxyethane;ethyl 4-bromobutanoate;ethyl 4-[2-[3-[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-[(2E)-2-[(E)-3-[1-(4-ethoxy-4-oxobutyl)-2,3,3-trimethylindol-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-(2,3,3-trimethylindol-1-ium-1-yl)butanoate;methane;2,3,3-trimethylindole;dibromide.

Molecular Properties

Compound Name1,1-dimethoxyethane;ethyl 4-bromobutanoate;ethyl 4-[2-[3-[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-[(2E)-2-[(E)-3-[1-(4-ethoxy-4-oxobutyl)-2,3,3-trimethylindol-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-(2,3,3-trimethylindol-1-ium-1-yl)butanoate;methane;2,3,3-trimethylindole;dibromide
PubChem CID159374314
Molecular FormulaC113H167Br3N6O14
Molecular Weight2073.32 g/mol
Exact Mass2069.01
IUPAC Name1,1-dimethoxyethane;ethyl 4-bromobutanoate;ethyl 4-[2-[3-[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-[(2E)-2-[(E)-3-[1-(4-ethoxy-4-oxobutyl)-2,3,3-trimethylindol-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-(2,3,3-trimethylindol-1-ium-1-yl)butanoate;methane;2,3,3-trimethylindole;dibromide
SMILESC.C.C.C.CC1=Nc2ccccc2C1(C)C.CCOC(=O)CCCBr.CCOC(=O)CCCN1/C(=C/C=C/C2(C)N(CCCC(=O)OCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.CCOC(=O)CCCN1C(=CC=CC2=[N+](CCCC(=O)OCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.CCOC(=O)CCC[N+]1=C(C)C(C)(C)c2ccccc21.COC(C)OC.[Br-].[Br-]
InChIInChI=1S/C36H48N2O4.C35H45N2O4.C17H24NO2.C11H13N.C6H11BrO2.C4H10O2.4CH4.2BrH/c1-8-41-32(39)22-15-25-37-29-19-12-10-17-27(29)34(3,4)31(37)21-14-24-36(7)35(5,6)28-18-11-13-20-30(28)38(36)26-16-23-33(40)42-9-2;1-7-40-32(38)22-14-24-36-28-18-11-9-16-26(28)34(3,4)30(36)20-13-21-31-35(5,6)27-17-10-12-19-29(27)37(31)25-15-23-33(39)41-8-2;1-5-20-16(19)11-8-12-18-13(2)17(3,4)14-9-6-7-10-15(14)18;1-8-11(2,3)9-6-4-5-7-10(9)12-8;1-2-9-6(8)4-3-5-7;1-4(5-2)6-3;;;;;;/h10-14,17-21,24H,8-9,15-16,22-23,25-26H2,1-7H3;9-13,16-21H,7-8,14-15,22-25H2,1-6H3;6-7,9-10H,5,8,11-12H2,1-4H3;4-7H,1-3H3;2-5H2,1H3;4H,1-3H3;4*1H4;2*1H/q;2*+1;;;;;;;;;/p-2/b24-14+,31-21+;;;;;;;;;;;
InChIKeyTWNCWSNLQXKBSB-FINYPEKYSA-L
XLogP19.85
TPSA204.36 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds35
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002073.32
LogP ≤ 519.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1,1-dimethoxyethane;ethyl 4-bromobutanoate;ethyl 4-[2-[3-[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-[(2E)-2-[(E)-3-[1-(4-ethoxy-4-oxobutyl)-2,3,3-trimethylindol-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-(2,3,3-trimethylindol-1-ium-1-yl)butanoate;methane;2,3,3-trimethylindole;dibromide with MolForge

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Related Compounds

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
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
ethyl 4-[(2Z)-2-[[(3E)-3-[[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3,3-dimethylindol-1-yl]butanoate bromide
CID 46235284
(2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-2-[(Z)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoate
CID 155344453
(2Z)-1-dodecyl-2-[(E)-3-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole
CID 6913098
2-[3-(3,3-dimethyl-1-tetradecylindol-2-ylidene)prop-1-enyl]-1-docosyl-3,3-dimethylindol-1-ium
CID 172916040
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
ethyl 6-[(2E)-2-[(2E,4E)-5-(1-benzyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoate tetrafluoroborate
CID 46204578
3-[2-[(E,3E)-3-(1-butyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propan-1-ol
CID 142174987
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
1-[5-[(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]-2-oxopentyl]pyrrolidine-2,5-dione
CID 11467016

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxyethane;ethyl 4-bromobutanoate;ethyl 4-[2-[3-[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-[(2E)-2-[(E)-3-[1-(4-ethoxy-4-oxobutyl)-2,3,3-trimethylindol-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-(2,3,3-trimethylindol-1-ium-1-yl)butanoate;methane;2,3,3-trimethylindole;dibromide?
The IUPAC name of 1,1-dimethoxyethane;ethyl 4-bromobutanoate;ethyl 4-[2-[3-[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-[(2E)-2-[(E)-3-[1-(4-ethoxy-4-oxobutyl)-2,3,3-trimethylindol-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-(2,3,3-trimethylindol-1-ium-1-yl)butanoate;methane;2,3,3-trimethylindole;dibromide (CID 159374314) is 1,1-dimethoxyethane;ethyl 4-bromobutanoate;ethyl 4-[2-[3-[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-[(2E)-2-[(E)-3-[1-(4-ethoxy-4-oxobutyl)-2,3,3-trimethylindol-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-(2,3,3-trimethylindol-1-ium-1-yl)butanoate;methane;2,3,3-trimethylindole;dibromide.
What is the SMILES notation for 1,1-dimethoxyethane;ethyl 4-bromobutanoate;ethyl 4-[2-[3-[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-[(2E)-2-[(E)-3-[1-(4-ethoxy-4-oxobutyl)-2,3,3-trimethylindol-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-(2,3,3-trimethylindol-1-ium-1-yl)butanoate;methane;2,3,3-trimethylindole;dibromide?
The canonical SMILES for 1,1-dimethoxyethane;ethyl 4-bromobutanoate;ethyl 4-[2-[3-[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-[(2E)-2-[(E)-3-[1-(4-ethoxy-4-oxobutyl)-2,3,3-trimethylindol-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-(2,3,3-trimethylindol-1-ium-1-yl)butanoate;methane;2,3,3-trimethylindole;dibromide is C.C.C.C.CC1=Nc2ccccc2C1(C)C.CCOC(=O)CCCBr.CCOC(=O)CCCN1/C(=C/C=C/C2(C)N(CCCC(=O)OCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.CCOC(=O)CCCN1C(=CC=CC2=[N+](CCCC(=O)OCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.CCOC(=O)CCC[N+]1=C(C)C(C)(C)c2ccccc21.COC(C)OC.[Br-].[Br-].
What is the InChIKey of 1,1-dimethoxyethane;ethyl 4-bromobutanoate;ethyl 4-[2-[3-[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-[(2E)-2-[(E)-3-[1-(4-ethoxy-4-oxobutyl)-2,3,3-trimethylindol-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-(2,3,3-trimethylindol-1-ium-1-yl)butanoate;methane;2,3,3-trimethylindole;dibromide?
The InChIKey is TWNCWSNLQXKBSB-FINYPEKYSA-L. The full InChI is InChI=1S/C36H48N2O4.C35H45N2O4.C17H24NO2.C11H13N.C6H11BrO2.C4H10O2.4CH4.2BrH/c1-8-41-32(39)22-15-25-37-29-19-12-10-17-27(29)34(3,4)31(37)21-14-24-36(7)35(5,6)28-18-11-13-20-30(28)38(36)26-16-23-33(40)42-9-2;1-7-40-32(38)22-14-24-36-28-18-11-9-16-26(28)34(3,4)30(36)20-13-21-31-35(5,6)27-17-10-12-19-29(27)37(31)25-15-23-33(39)41-8-2;1-5-20-16(19)11-8-12-18-13(2)17(3,4)14-9-6-7-10-15(14)18;1-8-11(2,3)9-6-4-5-7-10(9)12-8;1-2-9-6(8)4-3-5-7;1-4(5-2)6-3;;;;;;/h10-14,17-21,24H,8-9,15-16,22-23,25-26H2,1-7H3;9-13,16-21H,7-8,14-15,22-25H2,1-6H3;6-7,9-10H,5,8,11-12H2,1-4H3;4-7H,1-3H3;2-5H2,1H3;4H,1-3H3;4*1H4;2*1H/q;2*+1;;;;;;;;;/p-2/b24-14+,31-21+;;;;;;;;;;;.
What are the key properties of 1,1-dimethoxyethane;ethyl 4-bromobutanoate;ethyl 4-[2-[3-[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-[(2E)-2-[(E)-3-[1-(4-ethoxy-4-oxobutyl)-2,3,3-trimethylindol-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-(2,3,3-trimethylindol-1-ium-1-yl)butanoate;methane;2,3,3-trimethylindole;dibromide?
1,1-dimethoxyethane;ethyl 4-bromobutanoate;ethyl 4-[2-[3-[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-[(2E)-2-[(E)-3-[1-(4-ethoxy-4-oxobutyl)-2,3,3-trimethylindol-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-(2,3,3-trimethylindol-1-ium-1-yl)butanoate;methane;2,3,3-trimethylindole;dibromide has a molecular weight of 2073.32 g/mol, XLogP of 19.85, 35 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxyethane;ethyl 4-bromobutanoate;ethyl 4-[2-[3-[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-[(2E)-2-[(E)-3-[1-(4-ethoxy-4-oxobutyl)-2,3,3-trimethylindol-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-(2,3,3-trimethylindol-1-ium-1-yl)butanoate;methane;2,3,3-trimethylindole;dibromide is sourced from PubChem (CID 159374314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).