4-(2,3,3-trimethyl-4H-isoquinolin-2-ium-1-yl)butanenitrile

C16H21N2+ — CID 3078427

IUPAC4-(2,3,3-trimethyl-4H-isoquinolin-2-ium-1-yl)butanenitrile
SMILESC[N+]1=C(CCCC#N)c2ccccc2CC1(C)C
InChIInChI=1S/C16H21N2/c1-16(2)12-13-8-4-5-9-14(13)15(18(16)3)10-6-7-11-17/h4-5,8-9H,6-7,10,12H2,1-3H3/q+1
InChIKeyDCMZGBGBXFRSEZ-UHFFFAOYSA-N
MW241.36 g/mol
LogP3.15
Rot. Bonds3

About 4-(2,3,3-trimethyl-4H-isoquinolin-2-ium-1-yl)butanenitrile

4-(2,3,3-trimethyl-4H-isoquinolin-2-ium-1-yl)butanenitrile (PubChem CID 3078427) has the molecular formula C16H21N2+ and a molecular weight of 241.36 g/mol. Its IUPAC name is 4-(2,3,3-trimethyl-4H-isoquinolin-2-ium-1-yl)butanenitrile.

Molecular Properties

Compound Name4-(2,3,3-trimethyl-4H-isoquinolin-2-ium-1-yl)butanenitrile
PubChem CID3078427
Molecular FormulaC16H21N2+
Molecular Weight241.36 g/mol
Exact Mass241.17
IUPAC Name4-(2,3,3-trimethyl-4H-isoquinolin-2-ium-1-yl)butanenitrile
SMILESC[N+]1=C(CCCC#N)c2ccccc2CC1(C)C
InChIInChI=1S/C16H21N2/c1-16(2)12-13-8-4-5-9-14(13)15(18(16)3)10-6-7-11-17/h4-5,8-9H,6-7,10,12H2,1-3H3/q+1
InChIKeyDCMZGBGBXFRSEZ-UHFFFAOYSA-N
XLogP3.15
TPSA26.80 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3,3-trimethyl-4H-isoquinolin-2-ium-1-yl)butanenitrile?
The IUPAC name of 4-(2,3,3-trimethyl-4H-isoquinolin-2-ium-1-yl)butanenitrile (CID 3078427) is 4-(2,3,3-trimethyl-4H-isoquinolin-2-ium-1-yl)butanenitrile.
What is the SMILES notation for 4-(2,3,3-trimethyl-4H-isoquinolin-2-ium-1-yl)butanenitrile?
The canonical SMILES for 4-(2,3,3-trimethyl-4H-isoquinolin-2-ium-1-yl)butanenitrile is C[N+]1=C(CCCC#N)c2ccccc2CC1(C)C.
What is the InChIKey of 4-(2,3,3-trimethyl-4H-isoquinolin-2-ium-1-yl)butanenitrile?
The InChIKey is DCMZGBGBXFRSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N2/c1-16(2)12-13-8-4-5-9-14(13)15(18(16)3)10-6-7-11-17/h4-5,8-9H,6-7,10,12H2,1-3H3/q+1.
What are the key properties of 4-(2,3,3-trimethyl-4H-isoquinolin-2-ium-1-yl)butanenitrile?
4-(2,3,3-trimethyl-4H-isoquinolin-2-ium-1-yl)butanenitrile has a molecular weight of 241.36 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,3-trimethyl-4H-isoquinolin-2-ium-1-yl)butanenitrile is sourced from PubChem (CID 3078427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).