5-methoxy-1,2,3,3-tetramethylindol-1-ium chloride

C13H18ClNO — CID 69114880

IUPAC5-methoxy-1,2,3,3-tetramethylindol-1-ium chloride
SMILESCOc1ccc2c(c1)C(C)(C)C(C)=[N+]2C.[Cl-]
InChIInChI=1S/C13H18NO.ClH/c1-9-13(2,3)11-8-10(15-5)6-7-12(11)14(9)4;/h6-8H,1-5H3;1H/q+1;/p-1
InChIKeyRTEXTLDENUBCSO-UHFFFAOYSA-M
MW239.75 g/mol
LogP-0.27
Rot. Bonds1

About 5-methoxy-1,2,3,3-tetramethylindol-1-ium chloride

5-methoxy-1,2,3,3-tetramethylindol-1-ium chloride (PubChem CID 69114880) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 5-methoxy-1,2,3,3-tetramethylindol-1-ium chloride.

Molecular Properties

Compound Name5-methoxy-1,2,3,3-tetramethylindol-1-ium chloride
PubChem CID69114880
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name5-methoxy-1,2,3,3-tetramethylindol-1-ium chloride
SMILESCOc1ccc2c(c1)C(C)(C)C(C)=[N+]2C.[Cl-]
InChIInChI=1S/C13H18NO.ClH/c1-9-13(2,3)11-8-10(15-5)6-7-12(11)14(9)4;/h6-8H,1-5H3;1H/q+1;/p-1
InChIKeyRTEXTLDENUBCSO-UHFFFAOYSA-M
XLogP-0.27
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-methoxy-1,2,3,3-tetramethylindol-1-ium chloride?
The IUPAC name of 5-methoxy-1,2,3,3-tetramethylindol-1-ium chloride (CID 69114880) is 5-methoxy-1,2,3,3-tetramethylindol-1-ium chloride.
What is the SMILES notation for 5-methoxy-1,2,3,3-tetramethylindol-1-ium chloride?
The canonical SMILES for 5-methoxy-1,2,3,3-tetramethylindol-1-ium chloride is COc1ccc2c(c1)C(C)(C)C(C)=[N+]2C.[Cl-].
What is the InChIKey of 5-methoxy-1,2,3,3-tetramethylindol-1-ium chloride?
The InChIKey is RTEXTLDENUBCSO-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18NO.ClH/c1-9-13(2,3)11-8-10(15-5)6-7-12(11)14(9)4;/h6-8H,1-5H3;1H/q+1;/p-1.
What are the key properties of 5-methoxy-1,2,3,3-tetramethylindol-1-ium chloride?
5-methoxy-1,2,3,3-tetramethylindol-1-ium chloride has a molecular weight of 239.75 g/mol, XLogP of -0.27, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1,2,3,3-tetramethylindol-1-ium chloride is sourced from PubChem (CID 69114880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).