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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Related Compounds

4-(3,4-Dihydroisoquinolin-1-yl)heptanedinitrile
CID 2842456
(3,3-Dimethyl-3,4-dihydro-isoquinolin-1-yl)-hydroxyimino-acetonitrile
CID 135472710
1,3,3-Trimethyl-3,4-dihydroisoquinoline
CID 594161
N,N-Dimethyl-1-(1-phenyl-3,4-dihydroisoquinolin-3-yl)methanamine
CID 3068603
2-(1-Cyclohexyl-3,4-dihydroisoquinolin-3-yl)-N,N-dimethylethan-1-amine--hydrogen chloride (1/2)
CID 3068657
Isoquinolinium, 3,4-dihydro-1,2,3,3-tetramethyl-, iodide
CID 3078228
Isoquinoline, 3,4-dihydro-1,3,3-trimethyl-, hydriodide
CID 3078429
Isoquinoline, 3,4-dihydro-3,3-dimethyl-1-(2-(1-piperidinyl)ethyl)-, dihydrochloride
CID 3079743
1'-methyl-4'H-spiro[cyclohexane-1,3'-isoquinoline]
CID 3122247
Bis(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)methane
CID 1237038
2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetonitrile
CID 2863242
1,2-Dimethyl-3,4-dihydroisoquinolinium Iodide
CID 12237072

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).