2-[(1S,2E)-1-methyl-2-[(2E,4E)-5-[1-methyl-1-prop-2-enyl-3-(2-sulfoethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-prop-2-enylbenzo[e]indol-3-yl]ethanesulfonic acid

C41H43N2O6S2+ — CID 145488860

IUPAC2-[(1S,2E)-1-methyl-2-[(2E,4E)-5-[1-methyl-1-prop-2-enyl-3-(2-sulfoethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-prop-2-enylbenzo[e]indol-3-yl]ethanesulfonic acid
SMILESC=CCC1(C)C(/C=C/C=C/C=C2/N(CCS(=O)(=O)O)c3ccc4ccccc4c3[C@]2(C)CC=C)=[N+](CCS(=O)(=O)O)c2ccc3ccccc3c21
InChIInChI=1S/C41H42N2O6S2/c1-5-24-40(3)36(42(26-28-50(44,45)46)34-22-20-30-14-10-12-16-32(30)38(34)40)18-8-7-9-19-37-41(4,25-6-2)39-33-17-13-11-15-31(33)21-23-35(39)43(37)27-29-51(47,48)49/h5-23H,1-2,24-29H2,3-4H3,(H-,44,45,46,47,48,49)/p+1/t40-,41?/m1/s1
InChIKeyKPMINKRJNSKCNE-AXHXVYJZSA-O
MW723.94 g/mol
LogP8.05
Rot. Bonds13

About 2-[(1S,2E)-1-methyl-2-[(2E,4E)-5-[1-methyl-1-prop-2-enyl-3-(2-sulfoethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-prop-2-enylbenzo[e]indol-3-yl]ethanesulfonic acid

2-[(1S,2E)-1-methyl-2-[(2E,4E)-5-[1-methyl-1-prop-2-enyl-3-(2-sulfoethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-prop-2-enylbenzo[e]indol-3-yl]ethanesulfonic acid (PubChem CID 145488860) has the molecular formula C41H43N2O6S2+ and a molecular weight of 723.94 g/mol. Its IUPAC name is 2-[(1S,2E)-1-methyl-2-[(2E,4E)-5-[1-methyl-1-prop-2-enyl-3-(2-sulfoethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-prop-2-enylbenzo[e]indol-3-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[(1S,2E)-1-methyl-2-[(2E,4E)-5-[1-methyl-1-prop-2-enyl-3-(2-sulfoethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-prop-2-enylbenzo[e]indol-3-yl]ethanesulfonic acid
PubChem CID145488860
Molecular FormulaC41H43N2O6S2+
Molecular Weight723.94 g/mol
Exact Mass723.26
IUPAC Name2-[(1S,2E)-1-methyl-2-[(2E,4E)-5-[1-methyl-1-prop-2-enyl-3-(2-sulfoethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-prop-2-enylbenzo[e]indol-3-yl]ethanesulfonic acid
SMILESC=CCC1(C)C(/C=C/C=C/C=C2/N(CCS(=O)(=O)O)c3ccc4ccccc4c3[C@]2(C)CC=C)=[N+](CCS(=O)(=O)O)c2ccc3ccccc3c21
InChIInChI=1S/C41H42N2O6S2/c1-5-24-40(3)36(42(26-28-50(44,45)46)34-22-20-30-14-10-12-16-32(30)38(34)40)18-8-7-9-19-37-41(4,25-6-2)39-33-17-13-11-15-31(33)21-23-35(39)43(37)27-29-51(47,48)49/h5-23H,1-2,24-29H2,3-4H3,(H-,44,45,46,47,48,49)/p+1/t40-,41?/m1/s1
InChIKeyKPMINKRJNSKCNE-AXHXVYJZSA-O
XLogP8.05
TPSA114.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.94
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 2-[(1S,2E)-1-methyl-2-[(2E,4E)-5-[1-methyl-1-prop-2-enyl-3-(2-sulfoethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-prop-2-enylbenzo[e]indol-3-yl]ethanesulfonic acid with MolForge

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Related Compounds

2-[(2Z)-1-methyl-2-[(2E,4E)-5-[1-methyl-1-prop-2-enyl-3-(2-sulfoethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-prop-2-enylbenzo[e]indol-3-yl]ethanesulfonic acid
CID 121355382
4-[(2Z)-2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 59863358
4-[(2E)-2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 91972104
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
2-[1-methyl-1-prop-2-enyl-2-[[3-(2-sulfoethyl)benzo[g][1,3]benzoxazol-3-ium-2-yl]methylidene]benzo[e]indol-3-yl]ethanesulfonic acid
CID 76681209
6-[1-benzyl-2-[5-[1-benzyl-3-(5-carboxypentyl)-1-methylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methylbenzo[e]indol-3-yl]hexanoic acid
CID 72526432
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
3-[2-[3-[3-(3-cyclopentylpropyl)-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid
CID 72526393
[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(sulfomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonic acid
CID 21028492
4-[2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]butane-1-sulfonic acid
CID 59086639
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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2E)-1-methyl-2-[(2E,4E)-5-[1-methyl-1-prop-2-enyl-3-(2-sulfoethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-prop-2-enylbenzo[e]indol-3-yl]ethanesulfonic acid?
The IUPAC name of 2-[(1S,2E)-1-methyl-2-[(2E,4E)-5-[1-methyl-1-prop-2-enyl-3-(2-sulfoethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-prop-2-enylbenzo[e]indol-3-yl]ethanesulfonic acid (CID 145488860) is 2-[(1S,2E)-1-methyl-2-[(2E,4E)-5-[1-methyl-1-prop-2-enyl-3-(2-sulfoethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-prop-2-enylbenzo[e]indol-3-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[(1S,2E)-1-methyl-2-[(2E,4E)-5-[1-methyl-1-prop-2-enyl-3-(2-sulfoethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-prop-2-enylbenzo[e]indol-3-yl]ethanesulfonic acid?
The canonical SMILES for 2-[(1S,2E)-1-methyl-2-[(2E,4E)-5-[1-methyl-1-prop-2-enyl-3-(2-sulfoethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-prop-2-enylbenzo[e]indol-3-yl]ethanesulfonic acid is C=CCC1(C)C(/C=C/C=C/C=C2/N(CCS(=O)(=O)O)c3ccc4ccccc4c3[C@]2(C)CC=C)=[N+](CCS(=O)(=O)O)c2ccc3ccccc3c21.
What is the InChIKey of 2-[(1S,2E)-1-methyl-2-[(2E,4E)-5-[1-methyl-1-prop-2-enyl-3-(2-sulfoethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-prop-2-enylbenzo[e]indol-3-yl]ethanesulfonic acid?
The InChIKey is KPMINKRJNSKCNE-AXHXVYJZSA-O. The full InChI is InChI=1S/C41H42N2O6S2/c1-5-24-40(3)36(42(26-28-50(44,45)46)34-22-20-30-14-10-12-16-32(30)38(34)40)18-8-7-9-19-37-41(4,25-6-2)39-33-17-13-11-15-31(33)21-23-35(39)43(37)27-29-51(47,48)49/h5-23H,1-2,24-29H2,3-4H3,(H-,44,45,46,47,48,49)/p+1/t40-,41?/m1/s1.
What are the key properties of 2-[(1S,2E)-1-methyl-2-[(2E,4E)-5-[1-methyl-1-prop-2-enyl-3-(2-sulfoethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-prop-2-enylbenzo[e]indol-3-yl]ethanesulfonic acid?
2-[(1S,2E)-1-methyl-2-[(2E,4E)-5-[1-methyl-1-prop-2-enyl-3-(2-sulfoethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-prop-2-enylbenzo[e]indol-3-yl]ethanesulfonic acid has a molecular weight of 723.94 g/mol, XLogP of 8.05, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2E)-1-methyl-2-[(2E,4E)-5-[1-methyl-1-prop-2-enyl-3-(2-sulfoethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-prop-2-enylbenzo[e]indol-3-yl]ethanesulfonic acid is sourced from PubChem (CID 145488860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).