5CY

1-(3-hydroxypropyl)-2-{(1E,3E,5E)-5-[1-(3-hydroxypropyl)-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene]penta-1,3-dien-1-y l}-3,3-dimethyl-3H-indolium

Created: 2008-01-17
Last modified:  2020-06-05

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Chemical Details

Formal Charge1
Atom Count74
Chiral Atom Count0
Bond Count77
Aromatic Bond Count12
2D diagram of 5CY
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Chemical Component Summary

Name1-(3-hydroxypropyl)-2-{(1E,3E,5E)-5-[1-(3-hydroxypropyl)-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene]penta-1,3-dien-1-y l}-3,3-dimethyl-3H-indolium
SynonymsN,N'-(dipropyl)-tetramethylindodicarbocyanine
Systematic Name (OpenEye OEToolkits)3-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-(3-oxidanylpropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-indol-1-yl]propan-1-ol
FormulaC31 H39 N2 O2
Molecular Weight471.654
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01OCCC[N+]=2c1ccccc1C(C=2\C=C\C=C\C=C4\N(c3ccccc3C4(C)C)CCCO)(C)C
SMILESCACTVS3.370CC1(C)C(=CC=CC=CC2=[N+](CCCO)c3ccccc3C2(C)C)N(CCCO)c4ccccc14
SMILESOpenEye OEToolkits1.7.6CC1(c2ccccc2[N+](=C1C=CC=CC=C3C(c4ccccc4N3CCCO)(C)C)CCCO)C
Canonical SMILESCACTVS3.370 CC1(C)C(=C/C=C/C=C/C2=[N+](CCCO)c3ccccc3C2(C)C)\N(CCCO)c4ccccc14
Canonical SMILESOpenEye OEToolkits1.7.6 CC1(c2ccccc2[N+](=C1/C=C/C=C/C=C/3\C(c4ccccc4N3CCCO)(C)C)CCCO)C
InChIInChI1.03 InChI=1S/C31H39N2O2/c1-30(2)24-14-8-10-16-26(24)32(20-12-22-34)28(30)18-6-5-7-19-29-31(3,4)25-15-9-11-17-27(25)33(29)21-13-23-35/h5-11,14-19,34-35H,12-13,20-23H2,1-4H3/q+1
InChIKeyInChI1.03 VFBDPICHYNKCQJ-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 15374997, 49866527, 15963405, 91982875, 71316190