2-[2-[3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole

C42H49N2S+ — CID 4133670

IUPAC2-[2-[3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole
SMILESCCCN1C(=CC=C2CCCC(C=CC3=[N+](CCC)c4ccccc4C3(C)C)=C2Sc2ccccc2)C(C)(C)c2ccccc21
InChIInChI=1S/C42H49N2S/c1-7-29-43-36-23-14-12-21-34(36)41(3,4)38(43)27-25-31-17-16-18-32(40(31)45-33-19-10-9-11-20-33)26-28-39-42(5,6)35-22-13-15-24-37(35)44(39)30-8-2/h9-15,19-28H,7-8,16-18,29-30H2,1-6H3/q+1
InChIKeyIJEICOCHDMORBQ-UHFFFAOYSA-N
MW613.94 g/mol
LogP11.28
Rot. Bonds9

About 2-[2-[3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole

2-[2-[3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole (PubChem CID 4133670) has the molecular formula C42H49N2S+ and a molecular weight of 613.94 g/mol. Its IUPAC name is 2-[2-[3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole.

Molecular Properties

Compound Name2-[2-[3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole
PubChem CID4133670
Molecular FormulaC42H49N2S+
Molecular Weight613.94 g/mol
Exact Mass613.36
IUPAC Name2-[2-[3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole
SMILESCCCN1C(=CC=C2CCCC(C=CC3=[N+](CCC)c4ccccc4C3(C)C)=C2Sc2ccccc2)C(C)(C)c2ccccc21
InChIInChI=1S/C42H49N2S/c1-7-29-43-36-23-14-12-21-34(36)41(3,4)38(43)27-25-31-17-16-18-32(40(31)45-33-19-10-9-11-20-33)26-28-39-42(5,6)35-22-13-15-24-37(35)44(39)30-8-2/h9-15,19-28H,7-8,16-18,29-30H2,1-6H3/q+1
InChIKeyIJEICOCHDMORBQ-UHFFFAOYSA-N
XLogP11.28
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.94
LogP ≤ 511.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[2-[3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole with MolForge

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Related Compounds

1,1'-Diethyl-3,3,3',3'-tetramethylindocarbocyanine Iodide
CID 16212367
2-[3-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)prop-1-enyl]-1,3,3-trimethyl-3H-indolium chloride
CID 6540442
1-ethyl-2-[3-(1-ethyl-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene)prop-1-en-1-yl]-3,3-dimethyl-3H-indolium
CID 5982226
Cs-8080
CID 16212738
1,1',3,3,3',3'-Hexamethylindotricarbocyanine iodide
CID 89218
Astraphloxin
CID 22781
Astraphloxine
CID 5705411
3H-Indolium, 2-(3-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-1-propen-1-yl)-1,3,3-trimethyl-, iodide (1:1)
CID 117518
1,1',3,3,3',3'-Hexamethylindodicarbocyanine iodide
CID 119007
Cyanines, 6
CID 6175185
1,1',3,3,3',3'-Hexamethylindodicarbocyanine
CID 119008
1,3,3-Trimethyl-2-(5-(1,3,3-trimethylindolin-2-ylidene)penta-1,3-dien-1-yl)-3H-indol-1-ium iodide
CID 5702727

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole?
The IUPAC name of 2-[2-[3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole (CID 4133670) is 2-[2-[3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole.
What is the SMILES notation for 2-[2-[3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole?
The canonical SMILES for 2-[2-[3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole is CCCN1C(=CC=C2CCCC(C=CC3=[N+](CCC)c4ccccc4C3(C)C)=C2Sc2ccccc2)C(C)(C)c2ccccc21.
What is the InChIKey of 2-[2-[3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole?
The InChIKey is IJEICOCHDMORBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49N2S/c1-7-29-43-36-23-14-12-21-34(36)41(3,4)38(43)27-25-31-17-16-18-32(40(31)45-33-19-10-9-11-20-33)26-28-39-42(5,6)35-22-13-15-24-37(35)44(39)30-8-2/h9-15,19-28H,7-8,16-18,29-30H2,1-6H3/q+1.
What are the key properties of 2-[2-[3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole?
2-[2-[3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole has a molecular weight of 613.94 g/mol, XLogP of 11.28, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole is sourced from PubChem (CID 4133670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).