3-[(2Z)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-6-sulfobenzo[e]indol-3-yl]propanoic acid bromide

C37H37BrN2O10S2 — CID 53260914

IUPAC3-[(2Z)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-6-sulfobenzo[e]indol-3-yl]propanoic acid bromide
SMILESCC1(C)C(/C=C/C=C2\N(CCC(=O)O)c3ccc4c(S(=O)(=O)O)cccc4c3C2(C)C)=[N+](CCC(=O)O)c2ccc3c(S(=O)(=O)O)cccc3c21.[Br-]
InChIInChI=1S/C37H36N2O10S2.BrH/c1-36(2)30(38(20-18-32(40)41)26-16-14-22-24(34(26)36)8-5-10-28(22)50(44,45)46)12-7-13-31-37(3,4)35-25-9-6-11-29(51(47,48)49)23(25)15-17-27(35)39(31)21-19-33(42)43;/h5-17H,18-21H2,1-4H3,(H3-,40,41,42,43,44,45,46,47,48,49);1H
InChIKeyFJCKTMCHKKBDAO-UHFFFAOYSA-N
MW813.75 g/mol
LogP3.05
Rot. Bonds10

About 3-[(2Z)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-6-sulfobenzo[e]indol-3-yl]propanoic acid bromide

3-[(2Z)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-6-sulfobenzo[e]indol-3-yl]propanoic acid bromide (PubChem CID 53260914) has the molecular formula C37H37BrN2O10S2 and a molecular weight of 813.75 g/mol. Its IUPAC name is 3-[(2Z)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-6-sulfobenzo[e]indol-3-yl]propanoic acid bromide.

Molecular Properties

Compound Name3-[(2Z)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-6-sulfobenzo[e]indol-3-yl]propanoic acid bromide
PubChem CID53260914
Molecular FormulaC37H37BrN2O10S2
Molecular Weight813.75 g/mol
Exact Mass812.11
IUPAC Name3-[(2Z)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-6-sulfobenzo[e]indol-3-yl]propanoic acid bromide
SMILESCC1(C)C(/C=C/C=C2\N(CCC(=O)O)c3ccc4c(S(=O)(=O)O)cccc4c3C2(C)C)=[N+](CCC(=O)O)c2ccc3c(S(=O)(=O)O)cccc3c21.[Br-]
InChIInChI=1S/C37H36N2O10S2.BrH/c1-36(2)30(38(20-18-32(40)41)26-16-14-22-24(34(26)36)8-5-10-28(22)50(44,45)46)12-7-13-31-37(3,4)35-25-9-6-11-29(51(47,48)49)23(25)15-17-27(35)39(31)21-19-33(42)43;/h5-17H,18-21H2,1-4H3,(H3-,40,41,42,43,44,45,46,47,48,49);1H
InChIKeyFJCKTMCHKKBDAO-UHFFFAOYSA-N
XLogP3.05
TPSA189.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500813.75
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[(2Z)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-6-sulfobenzo[e]indol-3-yl]propanoic acid bromide with MolForge

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Related Compounds

3-[(2Z)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid
CID 54674344
6-[2-[5-[3-(2-methoxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
CID 146762193
3-(6-ethoxy-6-oxohexyl)-2-[3-[3-(6-ethoxy-6-oxohexyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6-sulfonic acid
CID 123680519
3-[2-[(1E,3E,5E)-5-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoate
CID 59025227
3-(5-carboxypentyl)-2-[3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-6-sulfobenzo[e]indole-8-sulfonate
CID 138112815
11-[(2Z)-2-[(E)-3-[3-(10-carboxydecyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]undecanoic acid
CID 53259770
10-[2-[(E,3Z)-3-[3-(8-carboxyoctyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]decanoic acid
CID 54674346
3-[(2E)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-(naphthalen-2-ylmethyl)benzo[e]indol-3-yl]propanoic acid
CID 59816287
methyl 3-[(2Z)-2-[(E)-3-[3-(3-methoxy-3-oxopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoate bromide
CID 53259935
6-[2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
CID 158300187
6-[2-[(1E,3E,5Z)-5-[3-ethyl-1,1-dimethyl-6-sulfo-8-(trihydroxy-λ4-sulfanyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
CID 155023836
4-[(2Z)-2-[(2E,4E)-5-[3-(5-carboxypentyl)-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-7-sulfobenzo[e]indol-3-yl]butane-1-sulfonate
CID 131698240

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-6-sulfobenzo[e]indol-3-yl]propanoic acid bromide?
The IUPAC name of 3-[(2Z)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-6-sulfobenzo[e]indol-3-yl]propanoic acid bromide (CID 53260914) is 3-[(2Z)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-6-sulfobenzo[e]indol-3-yl]propanoic acid bromide.
What is the SMILES notation for 3-[(2Z)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-6-sulfobenzo[e]indol-3-yl]propanoic acid bromide?
The canonical SMILES for 3-[(2Z)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-6-sulfobenzo[e]indol-3-yl]propanoic acid bromide is CC1(C)C(/C=C/C=C2\N(CCC(=O)O)c3ccc4c(S(=O)(=O)O)cccc4c3C2(C)C)=[N+](CCC(=O)O)c2ccc3c(S(=O)(=O)O)cccc3c21.[Br-].
What is the InChIKey of 3-[(2Z)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-6-sulfobenzo[e]indol-3-yl]propanoic acid bromide?
The InChIKey is FJCKTMCHKKBDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N2O10S2.BrH/c1-36(2)30(38(20-18-32(40)41)26-16-14-22-24(34(26)36)8-5-10-28(22)50(44,45)46)12-7-13-31-37(3,4)35-25-9-6-11-29(51(47,48)49)23(25)15-17-27(35)39(31)21-19-33(42)43;/h5-17H,18-21H2,1-4H3,(H3-,40,41,42,43,44,45,46,47,48,49);1H.
What are the key properties of 3-[(2Z)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-6-sulfobenzo[e]indol-3-yl]propanoic acid bromide?
3-[(2Z)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-6-sulfobenzo[e]indol-3-yl]propanoic acid bromide has a molecular weight of 813.75 g/mol, XLogP of 3.05, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-6-sulfobenzo[e]indol-3-yl]propanoic acid bromide is sourced from PubChem (CID 53260914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).