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

C16H21IN2 — CID 3078426

IUPAC4-(2,3,3-trimethyl-4H-isoquinolin-2-ium-1-yl)butanenitrile iodide
SMILESC[N+]1=C(CCCC#N)c2ccccc2CC1(C)C.[I-]
InChIInChI=1S/C16H21N2.HI/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;1H/q+1;/p-1
InChIKeyCBVPCKKDCBAJFO-UHFFFAOYSA-M
MW368.26 g/mol
LogP0.15
Rot. Bonds3

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

4-(2,3,3-trimethyl-4H-isoquinolin-2-ium-1-yl)butanenitrile iodide (PubChem CID 3078426) has the molecular formula C16H21IN2 and a molecular weight of 368.26 g/mol. Its IUPAC name is 4-(2,3,3-trimethyl-4H-isoquinolin-2-ium-1-yl)butanenitrile iodide.

Molecular Properties

Compound Name4-(2,3,3-trimethyl-4H-isoquinolin-2-ium-1-yl)butanenitrile iodide
PubChem CID3078426
Molecular FormulaC16H21IN2
Molecular Weight368.26 g/mol
Exact Mass368.07
IUPAC Name4-(2,3,3-trimethyl-4H-isoquinolin-2-ium-1-yl)butanenitrile iodide
SMILESC[N+]1=C(CCCC#N)c2ccccc2CC1(C)C.[I-]
InChIInChI=1S/C16H21N2.HI/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;1H/q+1;/p-1
InChIKeyCBVPCKKDCBAJFO-UHFFFAOYSA-M
XLogP0.15
TPSA26.80 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.26
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 iodide?
The IUPAC name of 4-(2,3,3-trimethyl-4H-isoquinolin-2-ium-1-yl)butanenitrile iodide (CID 3078426) is 4-(2,3,3-trimethyl-4H-isoquinolin-2-ium-1-yl)butanenitrile iodide.
What is the SMILES notation for 4-(2,3,3-trimethyl-4H-isoquinolin-2-ium-1-yl)butanenitrile iodide?
The canonical SMILES for 4-(2,3,3-trimethyl-4H-isoquinolin-2-ium-1-yl)butanenitrile iodide is C[N+]1=C(CCCC#N)c2ccccc2CC1(C)C.[I-].
What is the InChIKey of 4-(2,3,3-trimethyl-4H-isoquinolin-2-ium-1-yl)butanenitrile iodide?
The InChIKey is CBVPCKKDCBAJFO-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H21N2.HI/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;1H/q+1;/p-1.
What are the key properties of 4-(2,3,3-trimethyl-4H-isoquinolin-2-ium-1-yl)butanenitrile iodide?
4-(2,3,3-trimethyl-4H-isoquinolin-2-ium-1-yl)butanenitrile iodide has a molecular weight of 368.26 g/mol, XLogP of 0.15, 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 iodide is sourced from PubChem (CID 3078426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).