4-[(2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate

C45H50N2O5S — CID 58122269

IUPAC4-[(2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
SMILESCC1(C)C(/C=C/C=C/C=C/C=C2/N(CCCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)=[N+](CCCCCC(=O)O)c2ccc3ccccc3c21
InChIInChI=1S/C45H50N2O5S/c1-44(2)39(46(30-16-8-11-25-41(48)49)37-28-26-33-19-12-14-21-35(33)42(37)44)23-9-6-5-7-10-24-40-45(3,4)43-36-22-15-13-20-34(36)27-29-38(43)47(40)31-17-18-32-53(50,51)52/h5-7,9-10,12-15,19-24,26-29H,8,11,16-18,25,30-32H2,1-4H3,(H-,48,49,50,51,52)
InChIKeyHIBVKROMGIHYKL-UHFFFAOYSA-N
MW730.97 g/mol
LogP9.69
Rot. Bonds15

About 4-[(2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate

4-[(2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate (PubChem CID 58122269) has the molecular formula C45H50N2O5S and a molecular weight of 730.97 g/mol. Its IUPAC name is 4-[(2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate.

Molecular Properties

Compound Name4-[(2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
PubChem CID58122269
Molecular FormulaC45H50N2O5S
Molecular Weight730.97 g/mol
Exact Mass730.34
IUPAC Name4-[(2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
SMILESCC1(C)C(/C=C/C=C/C=C/C=C2/N(CCCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)=[N+](CCCCCC(=O)O)c2ccc3ccccc3c21
InChIInChI=1S/C45H50N2O5S/c1-44(2)39(46(30-16-8-11-25-41(48)49)37-28-26-33-19-12-14-21-35(33)42(37)44)23-9-6-5-7-10-24-40-45(3,4)43-36-22-15-13-20-34(36)27-29-38(43)47(40)31-17-18-32-53(50,51)52/h5-7,9-10,12-15,19-24,26-29H,8,11,16-18,25,30-32H2,1-4H3,(H-,48,49,50,51,52)
InChIKeyHIBVKROMGIHYKL-UHFFFAOYSA-N
XLogP9.69
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.97
LogP ≤ 59.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[(2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate with MolForge

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Related Compounds

4-[(2Z)-2-[(2E,4E,6E)-7-[3-(7-carboxyheptyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 169149840
sodium 4-[2-[(2E)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 169410069
4-[(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 135673376
CID 166600377
CID 166600377
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
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
4-[2-[3-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 161465398
4-[2-[7-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 155891150
6-[2-[(1E,3E,5E)-5-[3-(2-methoxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoic acid
CID 168787185
sodium;4-[(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;octadecan-1-amine
CID 131741003
4-[(2E)-2-[(2E,4E,6E,8E,10E,12E)-13-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]trideca-2,4,6,8,10,12-hexaenylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 171595501

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate?
The IUPAC name of 4-[(2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate (CID 58122269) is 4-[(2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate.
What is the SMILES notation for 4-[(2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate?
The canonical SMILES for 4-[(2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate is CC1(C)C(/C=C/C=C/C=C/C=C2/N(CCCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)=[N+](CCCCCC(=O)O)c2ccc3ccccc3c21.
What is the InChIKey of 4-[(2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate?
The InChIKey is HIBVKROMGIHYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50N2O5S/c1-44(2)39(46(30-16-8-11-25-41(48)49)37-28-26-33-19-12-14-21-35(33)42(37)44)23-9-6-5-7-10-24-40-45(3,4)43-36-22-15-13-20-34(36)27-29-38(43)47(40)31-17-18-32-53(50,51)52/h5-7,9-10,12-15,19-24,26-29H,8,11,16-18,25,30-32H2,1-4H3,(H-,48,49,50,51,52).
What are the key properties of 4-[(2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate?
4-[(2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate has a molecular weight of 730.97 g/mol, XLogP of 9.69, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate is sourced from PubChem (CID 58122269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).