3-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylpropanoic acid

C43H45N2O2S+ — CID 89339180

IUPAC3-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylpropanoic acid
SMILESCN1/C(=C\C=C2/CCCC(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2SCCC(=O)O)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C43H44N2O2S/c1-42(2)36(44(5)34-22-18-28-12-7-9-16-32(28)39(34)42)24-20-30-14-11-15-31(41(30)48-27-26-38(46)47)21-25-37-43(3,4)40-33-17-10-8-13-29(33)19-23-35(40)45(37)6/h7-10,12-13,16-25H,11,14-15,26-27H2,1-6H3/p+1
InChIKeyHJQUJUYYSVOFOE-UHFFFAOYSA-O
MW653.91 g/mol
LogP10.44
Rot. Bonds7

About 3-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylpropanoic acid

3-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylpropanoic acid (PubChem CID 89339180) has the molecular formula C43H45N2O2S+ and a molecular weight of 653.91 g/mol. Its IUPAC name is 3-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylpropanoic acid
PubChem CID89339180
Molecular FormulaC43H45N2O2S+
Molecular Weight653.91 g/mol
Exact Mass653.32
IUPAC Name3-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylpropanoic acid
SMILESCN1/C(=C\C=C2/CCCC(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2SCCC(=O)O)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C43H44N2O2S/c1-42(2)36(44(5)34-22-18-28-12-7-9-16-32(28)39(34)42)24-20-30-14-11-15-31(41(30)48-27-26-38(46)47)21-25-37-43(3,4)40-33-17-10-8-13-29(33)19-23-35(40)45(37)6/h7-10,12-13,16-25H,11,14-15,26-27H2,1-6H3/p+1
InChIKeyHJQUJUYYSVOFOE-UHFFFAOYSA-O
XLogP10.44
TPSA43.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.91
LogP ≤ 510.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylacetic acid
CID 91869516
(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole
CID 43833419
2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole chloride
CID 73011088
(5E)-2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-ol
CID 123192361
4-methylbenzenesulfonate;2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-ol
CID 162310579
6-[2-[2-[3-[2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-hexylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid
CID 91446665
2-[4-[2-bromo-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1,3-trimethylbenzo[e]indole
CID 74058293
methane;1,1,3-trimethyl-2-[2-[3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-[[2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-[6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]-2-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]methyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole
CID 158503410
4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 59076947
(2Z)-1,1,3-trimethyl-2-[(2E)-2-[2-phenyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]benzo[e]indole perchlorate
CID 15476172
1,1,3-trimethyl-2-[2-[3-[2-(1,1,3-trimethyl-2H-benzo[e]indol-2-yl)ethenyl]-2-[tris[2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]methyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole
CID 59676449
2-[2-[3-[2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium
CID 123474529

Frequently Asked Questions

What is the IUPAC name of 3-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylpropanoic acid?
The IUPAC name of 3-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylpropanoic acid (CID 89339180) is 3-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylpropanoic acid?
The canonical SMILES for 3-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylpropanoic acid is CN1/C(=C\C=C2/CCCC(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2SCCC(=O)O)C(C)(C)c2c1ccc1ccccc21.
What is the InChIKey of 3-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylpropanoic acid?
The InChIKey is HJQUJUYYSVOFOE-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H44N2O2S/c1-42(2)36(44(5)34-22-18-28-12-7-9-16-32(28)39(34)42)24-20-30-14-11-15-31(41(30)48-27-26-38(46)47)21-25-37-43(3,4)40-33-17-10-8-13-29(33)19-23-35(40)45(37)6/h7-10,12-13,16-25H,11,14-15,26-27H2,1-6H3/p+1.
What are the key properties of 3-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylpropanoic acid?
3-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylpropanoic acid has a molecular weight of 653.91 g/mol, XLogP of 10.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylpropanoic acid is sourced from PubChem (CID 89339180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).