3-(2,3,3-trimethyl-4,5,6,7-tetrahydroindol-1-ium-1-yl)propanenitrile

C14H21N2+ — CID 24869867

IUPAC3-(2,3,3-trimethyl-4,5,6,7-tetrahydroindol-1-ium-1-yl)propanenitrile
SMILESCC1=[N+](CCC#N)C2=C(CCCC2)C1(C)C
InChIInChI=1S/C14H21N2/c1-11-14(2,3)12-7-4-5-8-13(12)16(11)10-6-9-15/h4-8,10H2,1-3H3/q+1
InChIKeyBKOWBNWMZZLCEB-UHFFFAOYSA-N
MW217.34 g/mol
LogP3.24
Rot. Bonds2

About 3-(2,3,3-trimethyl-4,5,6,7-tetrahydroindol-1-ium-1-yl)propanenitrile

3-(2,3,3-trimethyl-4,5,6,7-tetrahydroindol-1-ium-1-yl)propanenitrile (PubChem CID 24869867) has the molecular formula C14H21N2+ and a molecular weight of 217.34 g/mol. Its IUPAC name is 3-(2,3,3-trimethyl-4,5,6,7-tetrahydroindol-1-ium-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(2,3,3-trimethyl-4,5,6,7-tetrahydroindol-1-ium-1-yl)propanenitrile
PubChem CID24869867
Molecular FormulaC14H21N2+
Molecular Weight217.34 g/mol
Exact Mass217.17
IUPAC Name3-(2,3,3-trimethyl-4,5,6,7-tetrahydroindol-1-ium-1-yl)propanenitrile
SMILESCC1=[N+](CCC#N)C2=C(CCCC2)C1(C)C
InChIInChI=1S/C14H21N2/c1-11-14(2,3)12-7-4-5-8-13(12)16(11)10-6-9-15/h4-8,10H2,1-3H3/q+1
InChIKeyBKOWBNWMZZLCEB-UHFFFAOYSA-N
XLogP3.24
TPSA26.80 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.34
LogP ≤ 53.24
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 3-(2,3,3-trimethyl-4,5,6,7-tetrahydroindol-1-ium-1-yl)propanenitrile?
The IUPAC name of 3-(2,3,3-trimethyl-4,5,6,7-tetrahydroindol-1-ium-1-yl)propanenitrile (CID 24869867) is 3-(2,3,3-trimethyl-4,5,6,7-tetrahydroindol-1-ium-1-yl)propanenitrile.
What is the SMILES notation for 3-(2,3,3-trimethyl-4,5,6,7-tetrahydroindol-1-ium-1-yl)propanenitrile?
The canonical SMILES for 3-(2,3,3-trimethyl-4,5,6,7-tetrahydroindol-1-ium-1-yl)propanenitrile is CC1=[N+](CCC#N)C2=C(CCCC2)C1(C)C.
What is the InChIKey of 3-(2,3,3-trimethyl-4,5,6,7-tetrahydroindol-1-ium-1-yl)propanenitrile?
The InChIKey is BKOWBNWMZZLCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N2/c1-11-14(2,3)12-7-4-5-8-13(12)16(11)10-6-9-15/h4-8,10H2,1-3H3/q+1.
What are the key properties of 3-(2,3,3-trimethyl-4,5,6,7-tetrahydroindol-1-ium-1-yl)propanenitrile?
3-(2,3,3-trimethyl-4,5,6,7-tetrahydroindol-1-ium-1-yl)propanenitrile has a molecular weight of 217.34 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,3-trimethyl-4,5,6,7-tetrahydroindol-1-ium-1-yl)propanenitrile is sourced from PubChem (CID 24869867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).