4-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol iodide

C30H34IN2O+ — CID 161123894

IUPAC4-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol iodide
SMILESCCCC[N+]1=C(/C=C/c2ccc(O)c(/C=C/c3cc[n+](C)cc3)c2)C(C)(C)c2ccccc21.[I-]
InChIInChI=1S/C30H33N2O.HI/c1-5-6-19-32-27-10-8-7-9-26(27)30(2,3)29(32)16-13-24-12-15-28(33)25(22-24)14-11-23-17-20-31(4)21-18-23;/h7-18,20-22H,5-6,19H2,1-4H3;1H/q+1;
InChIKeyZHTFEPGMMXELDH-UHFFFAOYSA-N
MW565.52 g/mol
LogP3.28
Rot. Bonds7

About 4-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol iodide

4-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol iodide (PubChem CID 161123894) has the molecular formula C30H34IN2O+ and a molecular weight of 565.52 g/mol. Its IUPAC name is 4-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol iodide.

Molecular Properties

Compound Name4-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol iodide
PubChem CID161123894
Molecular FormulaC30H34IN2O+
Molecular Weight565.52 g/mol
Exact Mass565.17
IUPAC Name4-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol iodide
SMILESCCCC[N+]1=C(/C=C/c2ccc(O)c(/C=C/c3cc[n+](C)cc3)c2)C(C)(C)c2ccccc21.[I-]
InChIInChI=1S/C30H33N2O.HI/c1-5-6-19-32-27-10-8-7-9-26(27)30(2,3)29(32)16-13-24-12-15-28(33)25(22-24)14-11-23-17-20-31(4)21-18-23;/h7-18,20-22H,5-6,19H2,1-4H3;1H/q+1;
InChIKeyZHTFEPGMMXELDH-UHFFFAOYSA-N
XLogP3.28
TPSA27.12 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.52
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol
CID 121335654
1-butyl-3,3-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium
CID 23534262
4-[2-[1-[3-[2-[2-[4-(diethylamino)phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-N,N-diethylaniline
CID 59383266
3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl-triethylazanium diiodide
CID 160715161
2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]phenol
CID 6012065
methanol;2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol;iodide
CID 139055816
4-[5-carboxy-3,3-dimethyl-2-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]indol-1-ium-1-yl]butane-1-sulfonate
CID 162719892
1-ethyl-2-[(E)-2-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]-3,3-dimethylindol-1-ium
CID 146012665
4-[2-[(E)-2-[5-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate
CID 23642833
[4-[[4-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-[(E)-2-(3,3-dimethylindol-1-ium-2-yl)ethenyl]phenoxy]methyl]phenyl]boronic acid;1-butyl-2,3,3-trimethylindol-1-ium;4-hydroxybenzene-1,3-dicarbaldehyde;2-[4-(iodomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;pentane;4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzene-1,3-dicarbaldehyde
CID 160660351
4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[[3-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methyl]-3-hydroxycyclobut-2-en-1-one
CID 162049389
1-butyl-2-[2-(10-butylphenoxazin-3-yl)ethenyl]-3,3-dimethylindol-1-ium-5-carboxylic acid
CID 122209465

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol iodide?
The IUPAC name of 4-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol iodide (CID 161123894) is 4-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol iodide.
What is the SMILES notation for 4-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol iodide?
The canonical SMILES for 4-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol iodide is CCCC[N+]1=C(/C=C/c2ccc(O)c(/C=C/c3cc[n+](C)cc3)c2)C(C)(C)c2ccccc21.[I-].
What is the InChIKey of 4-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol iodide?
The InChIKey is ZHTFEPGMMXELDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N2O.HI/c1-5-6-19-32-27-10-8-7-9-26(27)30(2,3)29(32)16-13-24-12-15-28(33)25(22-24)14-11-23-17-20-31(4)21-18-23;/h7-18,20-22H,5-6,19H2,1-4H3;1H/q+1;.
What are the key properties of 4-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol iodide?
4-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol iodide has a molecular weight of 565.52 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol iodide is sourced from PubChem (CID 161123894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).