1,2,3,4-tetrahydroisoquinolin-2-ium-2-carboximidamide bromide

C10H14BrN3 — CID 14329

IUPAC1,2,3,4-tetrahydroisoquinolin-2-ium-2-carboximidamide bromide
SMILES[Br-].[H]/N=C(\N)[NH+]1CCc2ccccc2C1
InChIInChI=1S/C10H13N3.BrH/c11-10(12)13-6-5-8-3-1-2-4-9(8)7-13;/h1-4H,5-7H2,(H3,11,12);1H
InChIKeyVTSAHPTZGHRJSO-UHFFFAOYSA-N
MW256.15 g/mol
LogP-3.47
Rot. Bonds

About 1,2,3,4-tetrahydroisoquinolin-2-ium-2-carboximidamide bromide

1,2,3,4-tetrahydroisoquinolin-2-ium-2-carboximidamide bromide (PubChem CID 14329) has the molecular formula C10H14BrN3 and a molecular weight of 256.15 g/mol. Its IUPAC name is 1,2,3,4-tetrahydroisoquinolin-2-ium-2-carboximidamide bromide.

Molecular Properties

Compound Name1,2,3,4-tetrahydroisoquinolin-2-ium-2-carboximidamide bromide
PubChem CID14329
Molecular FormulaC10H14BrN3
Molecular Weight256.15 g/mol
Exact Mass255.04
IUPAC Name1,2,3,4-tetrahydroisoquinolin-2-ium-2-carboximidamide bromide
SMILES[Br-].[H]/N=C(\N)[NH+]1CCc2ccccc2C1
InChIInChI=1S/C10H13N3.BrH/c11-10(12)13-6-5-8-3-1-2-4-9(8)7-13;/h1-4H,5-7H2,(H3,11,12);1H
InChIKeyVTSAHPTZGHRJSO-UHFFFAOYSA-N
XLogP-3.47
TPSA54.31 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.15
LogP ≤ 5-3.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,4-Tetrahydroisoquinoline
CID 7046
Debrisoquine
CID 2966
3-Methyl-1,2,3,4-tetrahydroisoquinoline
CID 568974
1-Methyl-1,2,3,4-tetrahydroisoquinoline
CID 92214
(3R)-3-methyl-1,2,3,4-tetrahydroisoquinoline
CID 7462300
7-Iodo-1,2,3,4-tetrahydroisoquinoline
CID 5288606
2-(N-Butylcarbamoyl)-1,2,3,4-tetrahydroisoquinoline
CID 2900185
(3S)-3-methyl-1,2,3,4-tetrahydroisoquinoline
CID 7462302
2-(1,2,3,4-Tetrahydroisoquinolin-2-yl)ethan-1-amine
CID 40742
1,2,3,4-Tetrahydroisoquinoline Hydrochloride
CID 2734717
1,2,3,4-Tetrahydroisoquinolin-2-ium;chloride
CID 26459
4-Methyl-1,2,3,4-tetrahydroisoquinoline
CID 13738934

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrahydroisoquinolin-2-ium-2-carboximidamide bromide?
The IUPAC name of 1,2,3,4-tetrahydroisoquinolin-2-ium-2-carboximidamide bromide (CID 14329) is 1,2,3,4-tetrahydroisoquinolin-2-ium-2-carboximidamide bromide.
What is the SMILES notation for 1,2,3,4-tetrahydroisoquinolin-2-ium-2-carboximidamide bromide?
The canonical SMILES for 1,2,3,4-tetrahydroisoquinolin-2-ium-2-carboximidamide bromide is [Br-].[H]/N=C(\N)[NH+]1CCc2ccccc2C1.
What is the InChIKey of 1,2,3,4-tetrahydroisoquinolin-2-ium-2-carboximidamide bromide?
The InChIKey is VTSAHPTZGHRJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3.BrH/c11-10(12)13-6-5-8-3-1-2-4-9(8)7-13;/h1-4H,5-7H2,(H3,11,12);1H.
What are the key properties of 1,2,3,4-tetrahydroisoquinolin-2-ium-2-carboximidamide bromide?
1,2,3,4-tetrahydroisoquinolin-2-ium-2-carboximidamide bromide has a molecular weight of 256.15 g/mol, XLogP of -3.47, 0 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrahydroisoquinolin-2-ium-2-carboximidamide bromide is sourced from PubChem (CID 14329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).