5-chloro-2-(2-cyclopentylethenyl)-1,3,3-trimethylindol-1-ium

C18H23ClN+ — CID 76651063

IUPAC5-chloro-2-(2-cyclopentylethenyl)-1,3,3-trimethylindol-1-ium
SMILESC[N+]1=C(C=CC2CCCC2)C(C)(C)c2cc(Cl)ccc21
InChIInChI=1S/C18H23ClN/c1-18(2)15-12-14(19)9-10-16(15)20(3)17(18)11-8-13-6-4-5-7-13/h8-13H,4-7H2,1-3H3/q+1
InChIKeyCEGNXXAGZFULKM-UHFFFAOYSA-N
MW288.84 g/mol
LogP5.09
Rot. Bonds2

About 5-chloro-2-(2-cyclopentylethenyl)-1,3,3-trimethylindol-1-ium

5-chloro-2-(2-cyclopentylethenyl)-1,3,3-trimethylindol-1-ium (PubChem CID 76651063) has the molecular formula C18H23ClN+ and a molecular weight of 288.84 g/mol. Its IUPAC name is 5-chloro-2-(2-cyclopentylethenyl)-1,3,3-trimethylindol-1-ium.

Molecular Properties

Compound Name5-chloro-2-(2-cyclopentylethenyl)-1,3,3-trimethylindol-1-ium
PubChem CID76651063
Molecular FormulaC18H23ClN+
Molecular Weight288.84 g/mol
Exact Mass288.15
IUPAC Name5-chloro-2-(2-cyclopentylethenyl)-1,3,3-trimethylindol-1-ium
SMILESC[N+]1=C(C=CC2CCCC2)C(C)(C)c2cc(Cl)ccc21
InChIInChI=1S/C18H23ClN/c1-18(2)15-12-14(19)9-10-16(15)20(3)17(18)11-8-13-6-4-5-7-13/h8-13H,4-7H2,1-3H3/q+1
InChIKeyCEGNXXAGZFULKM-UHFFFAOYSA-N
XLogP5.09
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.84
LogP ≤ 55.09
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 5-chloro-2-(2-cyclopentylethenyl)-1,3,3-trimethylindol-1-ium?
The IUPAC name of 5-chloro-2-(2-cyclopentylethenyl)-1,3,3-trimethylindol-1-ium (CID 76651063) is 5-chloro-2-(2-cyclopentylethenyl)-1,3,3-trimethylindol-1-ium.
What is the SMILES notation for 5-chloro-2-(2-cyclopentylethenyl)-1,3,3-trimethylindol-1-ium?
The canonical SMILES for 5-chloro-2-(2-cyclopentylethenyl)-1,3,3-trimethylindol-1-ium is C[N+]1=C(C=CC2CCCC2)C(C)(C)c2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-2-(2-cyclopentylethenyl)-1,3,3-trimethylindol-1-ium?
The InChIKey is CEGNXXAGZFULKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN/c1-18(2)15-12-14(19)9-10-16(15)20(3)17(18)11-8-13-6-4-5-7-13/h8-13H,4-7H2,1-3H3/q+1.
What are the key properties of 5-chloro-2-(2-cyclopentylethenyl)-1,3,3-trimethylindol-1-ium?
5-chloro-2-(2-cyclopentylethenyl)-1,3,3-trimethylindol-1-ium has a molecular weight of 288.84 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-cyclopentylethenyl)-1,3,3-trimethylindol-1-ium is sourced from PubChem (CID 76651063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).