2-[(2E)-2-[(2E)-2-[3-[(E)-2-[9-(carboxymethoxy)-1,1-dimethyl-3-(4-sulfinooxybutyl)-7-sulfobenzo[e]indol-3-ium-2-yl]ethenyl]-2-naphthalen-2-yloxycyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-7-sulfo-3-(4-sulfobutyl)benzo[e]indol-9-yl]oxyacetic acid

C60H63N2O19S4+ — CID 168819708

IUPAC2-[(2E)-2-[(2E)-2-[3-[(E)-2-[9-(carboxymethoxy)-1,1-dimethyl-3-(4-sulfinooxybutyl)-7-sulfobenzo[e]indol-3-ium-2-yl]ethenyl]-2-naphthalen-2-yloxycyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-7-sulfo-3-(4-sulfobutyl)benzo[e]indol-9-yl]oxyacetic acid
SMILESCC1(C)C(/C=C/C2=C(Oc3ccc4ccccc4c3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc5cc(S(=O)(=O)O)cc(OCC(=O)O)c5c4C3(C)C)CCC2)=[N+](CCCCOS(=O)O)c2ccc3cc(S(=O)(=O)O)cc(OCC(=O)O)c3c21
InChIInChI=1S/C60H62N2O19S4/c1-59(2)50(61(26-7-9-28-80-82(67)68)46-22-17-41-31-44(84(72,73)74)33-48(54(41)56(46)59)78-35-52(63)64)24-19-38-14-11-15-39(58(38)81-43-21-16-37-12-5-6-13-40(37)30-43)20-25-51-60(3,4)57-47(62(51)27-8-10-29-83(69,70)71)23-18-42-32-45(85(75,76)77)34-49(55(42)57)79-36-53(65)66/h5-6,12-13,16-25,30-34H,7-11,14-15,26-29,35-36H2,1-4H3,(H5-,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77)/p+1
InChIKeyCFJHWAJAAANGIX-UHFFFAOYSA-O
MW1244.43 g/mol
LogP10.23
Rot. Bonds24

About 2-[(2E)-2-[(2E)-2-[3-[(E)-2-[9-(carboxymethoxy)-1,1-dimethyl-3-(4-sulfinooxybutyl)-7-sulfobenzo[e]indol-3-ium-2-yl]ethenyl]-2-naphthalen-2-yloxycyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-7-sulfo-3-(4-sulfobutyl)benzo[e]indol-9-yl]oxyacetic acid

2-[(2E)-2-[(2E)-2-[3-[(E)-2-[9-(carboxymethoxy)-1,1-dimethyl-3-(4-sulfinooxybutyl)-7-sulfobenzo[e]indol-3-ium-2-yl]ethenyl]-2-naphthalen-2-yloxycyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-7-sulfo-3-(4-sulfobutyl)benzo[e]indol-9-yl]oxyacetic acid (PubChem CID 168819708) has the molecular formula C60H63N2O19S4+ and a molecular weight of 1244.43 g/mol. Its IUPAC name is 2-[(2E)-2-[(2E)-2-[3-[(E)-2-[9-(carboxymethoxy)-1,1-dimethyl-3-(4-sulfinooxybutyl)-7-sulfobenzo[e]indol-3-ium-2-yl]ethenyl]-2-naphthalen-2-yloxycyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-7-sulfo-3-(4-sulfobutyl)benzo[e]indol-9-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[(2E)-2-[(2E)-2-[3-[(E)-2-[9-(carboxymethoxy)-1,1-dimethyl-3-(4-sulfinooxybutyl)-7-sulfobenzo[e]indol-3-ium-2-yl]ethenyl]-2-naphthalen-2-yloxycyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-7-sulfo-3-(4-sulfobutyl)benzo[e]indol-9-yl]oxyacetic acid
PubChem CID168819708
Molecular FormulaC60H63N2O19S4+
Molecular Weight1244.43 g/mol
Exact Mass1243.29
IUPAC Name2-[(2E)-2-[(2E)-2-[3-[(E)-2-[9-(carboxymethoxy)-1,1-dimethyl-3-(4-sulfinooxybutyl)-7-sulfobenzo[e]indol-3-ium-2-yl]ethenyl]-2-naphthalen-2-yloxycyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-7-sulfo-3-(4-sulfobutyl)benzo[e]indol-9-yl]oxyacetic acid
SMILESCC1(C)C(/C=C/C2=C(Oc3ccc4ccccc4c3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc5cc(S(=O)(=O)O)cc(OCC(=O)O)c5c4C3(C)C)CCC2)=[N+](CCCCOS(=O)O)c2ccc3cc(S(=O)(=O)O)cc(OCC(=O)O)c3c21
InChIInChI=1S/C60H62N2O19S4/c1-59(2)50(61(26-7-9-28-80-82(67)68)46-22-17-41-31-44(84(72,73)74)33-48(54(41)56(46)59)78-35-52(63)64)24-19-38-14-11-15-39(58(38)81-43-21-16-37-12-5-6-13-40(37)30-43)20-25-51-60(3,4)57-47(62(51)27-8-10-29-83(69,70)71)23-18-42-32-45(85(75,76)77)34-49(55(42)57)79-36-53(65)66/h5-6,12-13,16-25,30-34H,7-11,14-15,26-29,35-36H2,1-4H3,(H5-,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77)/p+1
InChIKeyCFJHWAJAAANGIX-UHFFFAOYSA-O
XLogP10.23
TPSA318.18 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001244.43
LogP ≤ 510.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(E)-2-[(3E)-3-[(2E)-2-[9-(carboxymethoxy)-1,1-dimethyl-7-sulfo-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-(3,4,5-trimethylphenoxy)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(4-sulfinooxybutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-3-ium-9-yl]oxyacetic acid
CID 168819712
4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfinooxybutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 59063350
4-[(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-(4-formylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfinate
CID 170179644
4-[(2E)-2-[(2E)-2-[2-(2,6-diiodo-4-methylphenoxy)-3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 58332462
4-[2-[2-[2-butan-2-yloxycarbonyloxy-3-[2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 147437320
(2E)-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid
CID 162785600
4-[(2E)-2-[(2E)-2-[2-butan-2-yloxycarbonyloxy-3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 129092184
4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 58332505
(2E)-2-[(2E)-2-[3-[(E)-2-(1-hexyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
CID 129089471
4-[(2E)-2-[(2E)-2-[2-[4-(2-carboxyethyl)phenoxy]-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate
CID 162475745
4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(3-isothiocyanatopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid bromide
CID 10440715
4-[2-[2-[3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(2-oxochromen-7-yl)oxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 102101786

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(2E)-2-[3-[(E)-2-[9-(carboxymethoxy)-1,1-dimethyl-3-(4-sulfinooxybutyl)-7-sulfobenzo[e]indol-3-ium-2-yl]ethenyl]-2-naphthalen-2-yloxycyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-7-sulfo-3-(4-sulfobutyl)benzo[e]indol-9-yl]oxyacetic acid?
The IUPAC name of 2-[(2E)-2-[(2E)-2-[3-[(E)-2-[9-(carboxymethoxy)-1,1-dimethyl-3-(4-sulfinooxybutyl)-7-sulfobenzo[e]indol-3-ium-2-yl]ethenyl]-2-naphthalen-2-yloxycyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-7-sulfo-3-(4-sulfobutyl)benzo[e]indol-9-yl]oxyacetic acid (CID 168819708) is 2-[(2E)-2-[(2E)-2-[3-[(E)-2-[9-(carboxymethoxy)-1,1-dimethyl-3-(4-sulfinooxybutyl)-7-sulfobenzo[e]indol-3-ium-2-yl]ethenyl]-2-naphthalen-2-yloxycyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-7-sulfo-3-(4-sulfobutyl)benzo[e]indol-9-yl]oxyacetic acid.
What is the SMILES notation for 2-[(2E)-2-[(2E)-2-[3-[(E)-2-[9-(carboxymethoxy)-1,1-dimethyl-3-(4-sulfinooxybutyl)-7-sulfobenzo[e]indol-3-ium-2-yl]ethenyl]-2-naphthalen-2-yloxycyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-7-sulfo-3-(4-sulfobutyl)benzo[e]indol-9-yl]oxyacetic acid?
The canonical SMILES for 2-[(2E)-2-[(2E)-2-[3-[(E)-2-[9-(carboxymethoxy)-1,1-dimethyl-3-(4-sulfinooxybutyl)-7-sulfobenzo[e]indol-3-ium-2-yl]ethenyl]-2-naphthalen-2-yloxycyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-7-sulfo-3-(4-sulfobutyl)benzo[e]indol-9-yl]oxyacetic acid is CC1(C)C(/C=C/C2=C(Oc3ccc4ccccc4c3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc5cc(S(=O)(=O)O)cc(OCC(=O)O)c5c4C3(C)C)CCC2)=[N+](CCCCOS(=O)O)c2ccc3cc(S(=O)(=O)O)cc(OCC(=O)O)c3c21.
What is the InChIKey of 2-[(2E)-2-[(2E)-2-[3-[(E)-2-[9-(carboxymethoxy)-1,1-dimethyl-3-(4-sulfinooxybutyl)-7-sulfobenzo[e]indol-3-ium-2-yl]ethenyl]-2-naphthalen-2-yloxycyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-7-sulfo-3-(4-sulfobutyl)benzo[e]indol-9-yl]oxyacetic acid?
The InChIKey is CFJHWAJAAANGIX-UHFFFAOYSA-O. The full InChI is InChI=1S/C60H62N2O19S4/c1-59(2)50(61(26-7-9-28-80-82(67)68)46-22-17-41-31-44(84(72,73)74)33-48(54(41)56(46)59)78-35-52(63)64)24-19-38-14-11-15-39(58(38)81-43-21-16-37-12-5-6-13-40(37)30-43)20-25-51-60(3,4)57-47(62(51)27-8-10-29-83(69,70)71)23-18-42-32-45(85(75,76)77)34-49(55(42)57)79-36-53(65)66/h5-6,12-13,16-25,30-34H,7-11,14-15,26-29,35-36H2,1-4H3,(H5-,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77)/p+1.
What are the key properties of 2-[(2E)-2-[(2E)-2-[3-[(E)-2-[9-(carboxymethoxy)-1,1-dimethyl-3-(4-sulfinooxybutyl)-7-sulfobenzo[e]indol-3-ium-2-yl]ethenyl]-2-naphthalen-2-yloxycyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-7-sulfo-3-(4-sulfobutyl)benzo[e]indol-9-yl]oxyacetic acid?
2-[(2E)-2-[(2E)-2-[3-[(E)-2-[9-(carboxymethoxy)-1,1-dimethyl-3-(4-sulfinooxybutyl)-7-sulfobenzo[e]indol-3-ium-2-yl]ethenyl]-2-naphthalen-2-yloxycyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-7-sulfo-3-(4-sulfobutyl)benzo[e]indol-9-yl]oxyacetic acid has a molecular weight of 1244.43 g/mol, XLogP of 10.23, 24 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(2E)-2-[3-[(E)-2-[9-(carboxymethoxy)-1,1-dimethyl-3-(4-sulfinooxybutyl)-7-sulfobenzo[e]indol-3-ium-2-yl]ethenyl]-2-naphthalen-2-yloxycyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-7-sulfo-3-(4-sulfobutyl)benzo[e]indol-9-yl]oxyacetic acid is sourced from PubChem (CID 168819708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).