7-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene iodide

C25H29IN2 — CID 178076769

IUPAC7-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene iodide
SMILESC[N+]1=C(/C=C/c2cc3c4c(c2)CCCN4CCC3)C(C)(C)c2ccccc21.[I-]
InChIInChI=1S/C25H29N2.HI/c1-25(2)21-10-4-5-11-22(21)26(3)23(25)13-12-18-16-19-8-6-14-27-15-7-9-20(17-18)24(19)27;/h4-5,10-13,16-17H,6-9,14-15H2,1-3H3;1H/q+1;/p-1
InChIKeyCNBMJPYQUFBZLO-UHFFFAOYSA-M
MW484.43 g/mol
LogP2.11
Rot. Bonds2

About 7-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene iodide

7-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene iodide (PubChem CID 178076769) has the molecular formula C25H29IN2 and a molecular weight of 484.43 g/mol. Its IUPAC name is 7-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene iodide.

Molecular Properties

Compound Name7-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene iodide
PubChem CID178076769
Molecular FormulaC25H29IN2
Molecular Weight484.43 g/mol
Exact Mass484.14
IUPAC Name7-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene iodide
SMILESC[N+]1=C(/C=C/c2cc3c4c(c2)CCCN4CCC3)C(C)(C)c2ccccc21.[I-]
InChIInChI=1S/C25H29N2.HI/c1-25(2)21-10-4-5-11-22(21)26(3)23(25)13-12-18-16-19-8-6-14-27-15-7-9-20(17-18)24(19)27;/h4-5,10-13,16-17H,6-9,14-15H2,1-3H3;1H/q+1;/p-1
InChIKeyCNBMJPYQUFBZLO-UHFFFAOYSA-M
XLogP2.11
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.43
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid
CID 59595218
1,3,3-trimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium iodide
CID 78074147
[2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-4-hydroxy-1,3,3-trimethylindol-1-ium-5-yl] formate
CID 123893115
2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-4,6-dihydroxy-1,3,3-trimethylindol-1-ium-5-carboxylic acid
CID 59595277
2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,3,3-trimethylindol-1-ium
CID 75196163
3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]quinoline iodide
CID 129314972
3,3-dimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1-[(3,4,5-trifluorophenyl)methyl]indol-1-ium iodide
CID 73164059
2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-3-ethyl-1,3-benzothiazol-3-ium
CID 59809417
1,3,3-trimethyl-2-[2-[4-(N-phenylanilino)phenyl]ethenyl]indol-1-ium-5-carboxylic acid iodide
CID 177251068
2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]phenol
CID 6012065
1-butyl-3,3-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium
CID 23534262
1,3,3-trimethyl-2-[(E)-3-methylbut-1-enyl]indol-1-ium
CID 147182916

Frequently Asked Questions

What is the IUPAC name of 7-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene iodide?
The IUPAC name of 7-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene iodide (CID 178076769) is 7-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene iodide.
What is the SMILES notation for 7-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene iodide?
The canonical SMILES for 7-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene iodide is C[N+]1=C(/C=C/c2cc3c4c(c2)CCCN4CCC3)C(C)(C)c2ccccc21.[I-].
What is the InChIKey of 7-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene iodide?
The InChIKey is CNBMJPYQUFBZLO-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H29N2.HI/c1-25(2)21-10-4-5-11-22(21)26(3)23(25)13-12-18-16-19-8-6-14-27-15-7-9-20(17-18)24(19)27;/h4-5,10-13,16-17H,6-9,14-15H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 7-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene iodide?
7-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene iodide has a molecular weight of 484.43 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene iodide is sourced from PubChem (CID 178076769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).