3-[(2E)-2-[(2E,4E,6E)-7-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid bromide

C41H41BrN2O4 — CID 10963571

IUPAC3-[(2E)-2-[(2E,4E,6E)-7-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid bromide
SMILESCC1(C)C(/C=C/C=C/C=C/C=C2/N(CCC(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CCC(=O)O)c2ccc3ccccc3c21.[Br-]
InChIInChI=1S/C41H40N2O4.BrH/c1-40(2)34(42(26-24-36(44)45)32-22-20-28-14-10-12-16-30(28)38(32)40)18-8-6-5-7-9-19-35-41(3,4)39-31-17-13-11-15-29(31)21-23-33(39)43(35)27-25-37(46)47;/h5-23H,24-27H2,1-4H3,(H-,44,45,46,47);1H
InChIKeyGRAVJJAQKJDGPM-UHFFFAOYSA-N
MW705.69 g/mol
LogP5.67
Rot. Bonds10

About 3-[(2E)-2-[(2E,4E,6E)-7-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid bromide

3-[(2E)-2-[(2E,4E,6E)-7-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid bromide (PubChem CID 10963571) has the molecular formula C41H41BrN2O4 and a molecular weight of 705.69 g/mol. Its IUPAC name is 3-[(2E)-2-[(2E,4E,6E)-7-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid bromide.

Molecular Properties

Compound Name3-[(2E)-2-[(2E,4E,6E)-7-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid bromide
PubChem CID10963571
Molecular FormulaC41H41BrN2O4
Molecular Weight705.69 g/mol
Exact Mass704.22
IUPAC Name3-[(2E)-2-[(2E,4E,6E)-7-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid bromide
SMILESCC1(C)C(/C=C/C=C/C=C/C=C2/N(CCC(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CCC(=O)O)c2ccc3ccccc3c21.[Br-]
InChIInChI=1S/C41H40N2O4.BrH/c1-40(2)34(42(26-24-36(44)45)32-22-20-28-14-10-12-16-30(28)38(32)40)18-8-6-5-7-9-19-35-41(3,4)39-31-17-13-11-15-29(31)21-23-33(39)43(35)27-25-37(46)47;/h5-23H,24-27H2,1-4H3,(H-,44,45,46,47);1H
InChIKeyGRAVJJAQKJDGPM-UHFFFAOYSA-N
XLogP5.67
TPSA80.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.69
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(2E,4E,6E)-7-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid bromide?
The IUPAC name of 3-[(2E)-2-[(2E,4E,6E)-7-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid bromide (CID 10963571) is 3-[(2E)-2-[(2E,4E,6E)-7-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid bromide.
What is the SMILES notation for 3-[(2E)-2-[(2E,4E,6E)-7-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid bromide?
The canonical SMILES for 3-[(2E)-2-[(2E,4E,6E)-7-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid bromide is CC1(C)C(/C=C/C=C/C=C/C=C2/N(CCC(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CCC(=O)O)c2ccc3ccccc3c21.[Br-].
What is the InChIKey of 3-[(2E)-2-[(2E,4E,6E)-7-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid bromide?
The InChIKey is GRAVJJAQKJDGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N2O4.BrH/c1-40(2)34(42(26-24-36(44)45)32-22-20-28-14-10-12-16-30(28)38(32)40)18-8-6-5-7-9-19-35-41(3,4)39-31-17-13-11-15-29(31)21-23-33(39)43(35)27-25-37(46)47;/h5-23H,24-27H2,1-4H3,(H-,44,45,46,47);1H.
What are the key properties of 3-[(2E)-2-[(2E,4E,6E)-7-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid bromide?
3-[(2E)-2-[(2E,4E,6E)-7-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid bromide has a molecular weight of 705.69 g/mol, XLogP of 5.67, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(2E,4E,6E)-7-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid bromide is sourced from PubChem (CID 10963571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).