1-butyl-3,3-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium

C26H33N2+ — CID 23534262

IUPAC1-butyl-3,3-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium
SMILESCCCC[N+]1=C(/C=C/c2ccc(N3CCCC3)cc2)C(C)(C)c2ccccc21
InChIInChI=1S/C26H33N2/c1-4-5-20-28-24-11-7-6-10-23(24)26(2,3)25(28)17-14-21-12-15-22(16-13-21)27-18-8-9-19-27/h6-7,10-17H,4-5,8-9,18-20H2,1-3H3/q+1
InChIKeyBRGNJVJKAVJGRB-UHFFFAOYSA-N
MW373.56 g/mol
LogP6.18
Rot. Bonds6

About 1-butyl-3,3-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium

1-butyl-3,3-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium (PubChem CID 23534262) has the molecular formula C26H33N2+ and a molecular weight of 373.56 g/mol. Its IUPAC name is 1-butyl-3,3-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium.

Molecular Properties

Compound Name1-butyl-3,3-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium
PubChem CID23534262
Molecular FormulaC26H33N2+
Molecular Weight373.56 g/mol
Exact Mass373.26
IUPAC Name1-butyl-3,3-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium
SMILESCCCC[N+]1=C(/C=C/c2ccc(N3CCCC3)cc2)C(C)(C)c2ccccc21
InChIInChI=1S/C26H33N2/c1-4-5-20-28-24-11-7-6-10-23(24)26(2,3)25(28)17-14-21-12-15-22(16-13-21)27-18-8-9-19-27/h6-7,10-17H,4-5,8-9,18-20H2,1-3H3/q+1
InChIKeyBRGNJVJKAVJGRB-UHFFFAOYSA-N
XLogP6.18
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.56
LogP ≤ 56.18
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[3,3-dimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium-1-yl]butane-1-sulfonate
CID 74060203
1,3,3-trimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium iodide
CID 78074147
3,3-dimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1-[(3,4,5-trifluorophenyl)methyl]indol-1-ium iodide
CID 73164059
3-[4-[3,3-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium-1-yl]butyl]-1,1-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2,3-dihydrobenzo[e]indol-3-ium
CID 58664859
CID 173220757
CID 173220757
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
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
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
3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl-triethylazanium diiodide
CID 160715161
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
3-[2-[2-[4-[5-[4-[2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]phenyl]-1,1-dimethyl-3,4-diphenylsilol-2-yl]phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid
CID 123967405

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3,3-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium?
The IUPAC name of 1-butyl-3,3-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium (CID 23534262) is 1-butyl-3,3-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium.
What is the SMILES notation for 1-butyl-3,3-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium?
The canonical SMILES for 1-butyl-3,3-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium is CCCC[N+]1=C(/C=C/c2ccc(N3CCCC3)cc2)C(C)(C)c2ccccc21.
What is the InChIKey of 1-butyl-3,3-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium?
The InChIKey is BRGNJVJKAVJGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N2/c1-4-5-20-28-24-11-7-6-10-23(24)26(2,3)25(28)17-14-21-12-15-22(16-13-21)27-18-8-9-19-27/h6-7,10-17H,4-5,8-9,18-20H2,1-3H3/q+1.
What are the key properties of 1-butyl-3,3-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium?
1-butyl-3,3-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium has a molecular weight of 373.56 g/mol, XLogP of 6.18, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3,3-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium is sourced from PubChem (CID 23534262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).