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140648-15-3 | 3H-Indolium, 2-[2-[3-[2-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)ethylidene]-1-cyclohexen-1-yl]ethenyl]-1,3,3-trimethyl-, iodide (1:1)
CAS No: 140648-15-3 Catalog No: AG001CN3 MDL No:
Product Description
Catalog Number:
AG001CN3
Chemical Name:
3H-Indolium, 2-[2-[3-[2-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)ethylidene]-1-cyclohexen-1-yl]ethenyl]-1,3,3-trimethyl-, iodide (1:1)
CAS Number:
140648-15-3
Molecular Formula:
C32H37IN2
Molecular Weight:
576.5540
IUPAC Name:
1,3,3-trimethyl-2-[2-[3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole;iodide
InChI:
InChI=1S/C32H37N2.HI/c1-31(2)25-14-7-9-16-27(25)33(5)29(31)20-18-23-12-11-13-24(22-23)19-21-30-32(3,4)26-15-8-10-17-28(26)34(30)6;/h7-10,14-22H,11-13H2,1-6H3;1H/q+1;/p-1
InChI Key:
BIQJTKZBMNPURL-UHFFFAOYSA-M
SMILES:
CN1c2ccccc2C(C1=CC=C1CCCC(=C1)C=CC1=[N+](C)c2c(C1(C)C)cccc2)(C)C.[I-]
Properties
Complexity:
882
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
576.2g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
576.566g/mol
Monoisotopic Mass:
576.2g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
6.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
3
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