1,3,3-trimethyl-2-[(E)-3-methylbut-1-enyl]indol-1-ium

C16H22N+ — CID 147182916

IUPAC1,3,3-trimethyl-2-[(E)-3-methylbut-1-enyl]indol-1-ium
SMILESCC(C)/C=C/C1=[N+](C)c2ccccc2C1(C)C
InChIInChI=1S/C16H22N/c1-12(2)10-11-15-16(3,4)13-8-6-7-9-14(13)17(15)5/h6-12H,1-5H3/q+1/b11-10+
InChIKeyBZXXQPMVVQDLLR-ZHACJKMWSA-N
MW228.36 g/mol
LogP3.90
Rot. Bonds2

About 1,3,3-trimethyl-2-[(E)-3-methylbut-1-enyl]indol-1-ium

1,3,3-trimethyl-2-[(E)-3-methylbut-1-enyl]indol-1-ium (PubChem CID 147182916) has the molecular formula C16H22N+ and a molecular weight of 228.36 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-[(E)-3-methylbut-1-enyl]indol-1-ium.

Molecular Properties

Compound Name1,3,3-trimethyl-2-[(E)-3-methylbut-1-enyl]indol-1-ium
PubChem CID147182916
Molecular FormulaC16H22N+
Molecular Weight228.36 g/mol
Exact Mass228.17
IUPAC Name1,3,3-trimethyl-2-[(E)-3-methylbut-1-enyl]indol-1-ium
SMILESCC(C)/C=C/C1=[N+](C)c2ccccc2C1(C)C
InChIInChI=1S/C16H22N/c1-12(2)10-11-15-16(3,4)13-8-6-7-9-14(13)17(15)5/h6-12H,1-5H3/q+1/b11-10+
InChIKeyBZXXQPMVVQDLLR-ZHACJKMWSA-N
XLogP3.90
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,3,3-trimethyl-2-(2-methylsulfanylethenyl)indol-1-ium
CID 71396886
2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]phenol
CID 6012065
4-methoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline
CID 6438043
2-[(E)-3-(2,6-dimethylpyran-4-ylidene)prop-1-enyl]-1,3,3-trimethylindol-1-ium perchlorate
CID 158630130
N-ethyl-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline
CID 58381857
4-(2,4-dimethoxyphenyl)-N-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline
CID 174578494
2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,3,3-trimethylindol-1-ium
CID 75196163
1,3,3-trimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium iodide
CID 78074147
2-methyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]indol-1-amine
CID 123305330
methane;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole;iodide
CID 160920219
tris(N,N-dimethyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline);phosphate
CID 20839663
3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]quinoline iodide
CID 129314972

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-2-[(E)-3-methylbut-1-enyl]indol-1-ium?
The IUPAC name of 1,3,3-trimethyl-2-[(E)-3-methylbut-1-enyl]indol-1-ium (CID 147182916) is 1,3,3-trimethyl-2-[(E)-3-methylbut-1-enyl]indol-1-ium.
What is the SMILES notation for 1,3,3-trimethyl-2-[(E)-3-methylbut-1-enyl]indol-1-ium?
The canonical SMILES for 1,3,3-trimethyl-2-[(E)-3-methylbut-1-enyl]indol-1-ium is CC(C)/C=C/C1=[N+](C)c2ccccc2C1(C)C.
What is the InChIKey of 1,3,3-trimethyl-2-[(E)-3-methylbut-1-enyl]indol-1-ium?
The InChIKey is BZXXQPMVVQDLLR-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H22N/c1-12(2)10-11-15-16(3,4)13-8-6-7-9-14(13)17(15)5/h6-12H,1-5H3/q+1/b11-10+.
What are the key properties of 1,3,3-trimethyl-2-[(E)-3-methylbut-1-enyl]indol-1-ium?
1,3,3-trimethyl-2-[(E)-3-methylbut-1-enyl]indol-1-ium has a molecular weight of 228.36 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-2-[(E)-3-methylbut-1-enyl]indol-1-ium is sourced from PubChem (CID 147182916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).