N'-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

C12H18IN3 — CID 110911923

IUPACN'-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
SMILESCC/N=C(\N)N1CCc2ccccc2C1.I
InChIInChI=1S/C12H17N3.HI/c1-2-14-12(13)15-8-7-10-5-3-4-6-11(10)9-15;/h3-6H,2,7-9H2,1H3,(H2,13,14);1H
InChIKeyCYNTYHNSYNTYRE-UHFFFAOYSA-N
MW331.20 g/mol
LogP2.00
Rot. Bonds1

About N'-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

N'-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (PubChem CID 110911923) has the molecular formula C12H18IN3 and a molecular weight of 331.20 g/mol. Its IUPAC name is N'-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
PubChem CID110911923
Molecular FormulaC12H18IN3
Molecular Weight331.20 g/mol
Exact Mass331.05
IUPAC NameN'-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
SMILESCC/N=C(\N)N1CCc2ccccc2C1.I
InChIInChI=1S/C12H17N3.HI/c1-2-14-12(13)15-8-7-10-5-3-4-6-11(10)9-15;/h3-6H,2,7-9H2,1H3,(H2,13,14);1H
InChIKeyCYNTYHNSYNTYRE-UHFFFAOYSA-N
XLogP2.00
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 58103981
N-amino-N'-propyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 116512846
N'-(2-methylpropyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboximidamide
CID 63153322
N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidine-1-carboximidamide;hydroiodide
CID 111098202
N'-ethyl-2,3-dihydroindole-1-carboximidamide
CID 62360655
N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]piperidine-1-carboximidamide;hydroiodide
CID 86778447
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-propylguanidine;hydroiodide
CID 111811089
4-benzylidene-N'-ethylpiperidine-1-carboximidamide
CID 86814243
N'-(4-aminocyclohexyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 163642773
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-diethylguanidine;hydroiodide
CID 110930588
N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]morpholine-4-carboximidamide;hydroiodide
CID 111055482
N'-propyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboximidamide
CID 55160028

Frequently Asked Questions

What is the IUPAC name of N'-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The IUPAC name of N'-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (CID 110911923) is N'-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.
What is the SMILES notation for N'-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The canonical SMILES for N'-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is CC/N=C(\N)N1CCc2ccccc2C1.I.
What is the InChIKey of N'-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The InChIKey is CYNTYHNSYNTYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3.HI/c1-2-14-12(13)15-8-7-10-5-3-4-6-11(10)9-15;/h3-6H,2,7-9H2,1H3,(H2,13,14);1H.
What are the key properties of N'-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
N'-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide has a molecular weight of 331.20 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is sourced from PubChem (CID 110911923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).