2,3-dimethyl-6-(3-methylbut-2-en-2-yl)indol-1-ium-7-amine

C15H19N2+ — CID 123158345

IUPAC2,3-dimethyl-6-(3-methylbut-2-en-2-yl)indol-1-ium-7-amine
SMILESCC1=[N+]=c2c(N)c(C(C)=C(C)C)ccc2=C1C
InChIInChI=1S/C15H18N2/c1-8(2)9(3)12-6-7-13-10(4)11(5)17-15(13)14(12)16/h6-7,16H,1-5H3/p+1
InChIKeyZYBQHBDUENZJEA-UHFFFAOYSA-O
MW227.33 g/mol
LogP1.41
Rot. Bonds1

About 2,3-dimethyl-6-(3-methylbut-2-en-2-yl)indol-1-ium-7-amine

2,3-dimethyl-6-(3-methylbut-2-en-2-yl)indol-1-ium-7-amine (PubChem CID 123158345) has the molecular formula C15H19N2+ and a molecular weight of 227.33 g/mol. Its IUPAC name is 2,3-dimethyl-6-(3-methylbut-2-en-2-yl)indol-1-ium-7-amine.

Molecular Properties

Compound Name2,3-dimethyl-6-(3-methylbut-2-en-2-yl)indol-1-ium-7-amine
PubChem CID123158345
Molecular FormulaC15H19N2+
Molecular Weight227.33 g/mol
Exact Mass227.15
IUPAC Name2,3-dimethyl-6-(3-methylbut-2-en-2-yl)indol-1-ium-7-amine
SMILESCC1=[N+]=c2c(N)c(C(C)=C(C)C)ccc2=C1C
InChIInChI=1S/C15H18N2/c1-8(2)9(3)12-6-7-13-10(4)11(5)17-15(13)14(12)16/h6-7,16H,1-5H3/p+1
InChIKeyZYBQHBDUENZJEA-UHFFFAOYSA-O
XLogP1.41
TPSA40.12 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-6-(3-methylbut-2-en-2-yl)indol-1-ium-7-amine?
The IUPAC name of 2,3-dimethyl-6-(3-methylbut-2-en-2-yl)indol-1-ium-7-amine (CID 123158345) is 2,3-dimethyl-6-(3-methylbut-2-en-2-yl)indol-1-ium-7-amine.
What is the SMILES notation for 2,3-dimethyl-6-(3-methylbut-2-en-2-yl)indol-1-ium-7-amine?
The canonical SMILES for 2,3-dimethyl-6-(3-methylbut-2-en-2-yl)indol-1-ium-7-amine is CC1=[N+]=c2c(N)c(C(C)=C(C)C)ccc2=C1C.
What is the InChIKey of 2,3-dimethyl-6-(3-methylbut-2-en-2-yl)indol-1-ium-7-amine?
The InChIKey is ZYBQHBDUENZJEA-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H18N2/c1-8(2)9(3)12-6-7-13-10(4)11(5)17-15(13)14(12)16/h6-7,16H,1-5H3/p+1.
What are the key properties of 2,3-dimethyl-6-(3-methylbut-2-en-2-yl)indol-1-ium-7-amine?
2,3-dimethyl-6-(3-methylbut-2-en-2-yl)indol-1-ium-7-amine has a molecular weight of 227.33 g/mol, XLogP of 1.41, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-6-(3-methylbut-2-en-2-yl)indol-1-ium-7-amine is sourced from PubChem (CID 123158345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).