1,3,3-trimethyl-2-[(E)-3-methylpent-2-en-2-yl]indol-1-ium

C17H24N+ — CID 130327251

IUPAC1,3,3-trimethyl-2-[(E)-3-methylpent-2-en-2-yl]indol-1-ium
SMILESCC/C(C)=C(\C)C1=[N+](C)c2ccccc2C1(C)C
InChIInChI=1S/C17H24N/c1-7-12(2)13(3)16-17(4,5)14-10-8-9-11-15(14)18(16)6/h8-11H,7H2,1-6H3/q+1/b13-12+
InChIKeyIXLOZNYTCVCFHV-OUKQBFOZSA-N
MW242.39 g/mol
LogP4.44
Rot. Bonds2

About 1,3,3-trimethyl-2-[(E)-3-methylpent-2-en-2-yl]indol-1-ium

1,3,3-trimethyl-2-[(E)-3-methylpent-2-en-2-yl]indol-1-ium (PubChem CID 130327251) has the molecular formula C17H24N+ and a molecular weight of 242.39 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-[(E)-3-methylpent-2-en-2-yl]indol-1-ium.

Molecular Properties

Compound Name1,3,3-trimethyl-2-[(E)-3-methylpent-2-en-2-yl]indol-1-ium
PubChem CID130327251
Molecular FormulaC17H24N+
Molecular Weight242.39 g/mol
Exact Mass242.19
IUPAC Name1,3,3-trimethyl-2-[(E)-3-methylpent-2-en-2-yl]indol-1-ium
SMILESCC/C(C)=C(\C)C1=[N+](C)c2ccccc2C1(C)C
InChIInChI=1S/C17H24N/c1-7-12(2)13(3)16-17(4,5)14-10-8-9-11-15(14)18(16)6/h8-11H,7H2,1-6H3/q+1/b13-12+
InChIKeyIXLOZNYTCVCFHV-OUKQBFOZSA-N
XLogP4.44
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 54.44
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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Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-2-[(E)-3-methylpent-2-en-2-yl]indol-1-ium?
The IUPAC name of 1,3,3-trimethyl-2-[(E)-3-methylpent-2-en-2-yl]indol-1-ium (CID 130327251) is 1,3,3-trimethyl-2-[(E)-3-methylpent-2-en-2-yl]indol-1-ium.
What is the SMILES notation for 1,3,3-trimethyl-2-[(E)-3-methylpent-2-en-2-yl]indol-1-ium?
The canonical SMILES for 1,3,3-trimethyl-2-[(E)-3-methylpent-2-en-2-yl]indol-1-ium is CC/C(C)=C(\C)C1=[N+](C)c2ccccc2C1(C)C.
What is the InChIKey of 1,3,3-trimethyl-2-[(E)-3-methylpent-2-en-2-yl]indol-1-ium?
The InChIKey is IXLOZNYTCVCFHV-OUKQBFOZSA-N. The full InChI is InChI=1S/C17H24N/c1-7-12(2)13(3)16-17(4,5)14-10-8-9-11-15(14)18(16)6/h8-11H,7H2,1-6H3/q+1/b13-12+.
What are the key properties of 1,3,3-trimethyl-2-[(E)-3-methylpent-2-en-2-yl]indol-1-ium?
1,3,3-trimethyl-2-[(E)-3-methylpent-2-en-2-yl]indol-1-ium has a molecular weight of 242.39 g/mol, XLogP of 4.44, 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-methylpent-2-en-2-yl]indol-1-ium is sourced from PubChem (CID 130327251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).