3,4-dihydro-1H-isoquinolin-2-ium-2-ylidenemethanediamine

C10H14N3+ — CID 4055238

IUPAC3,4-dihydro-1H-isoquinolin-2-ium-2-ylidenemethanediamine
SMILESNC(N)=[N+]1CCc2ccccc2C1
InChIInChI=1S/C10H13N3/c11-10(12)13-6-5-8-3-1-2-4-9(8)7-13/h1-4H,5-7H2,(H3,11,12)/p+1
InChIKeyJWPGJSVJDAJRLW-UHFFFAOYSA-O
MW176.24 g/mol
LogP0.03
Rot. Bonds

About 3,4-dihydro-1H-isoquinolin-2-ium-2-ylidenemethanediamine

3,4-dihydro-1H-isoquinolin-2-ium-2-ylidenemethanediamine (PubChem CID 4055238) has the molecular formula C10H14N3+ and a molecular weight of 176.24 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-ium-2-ylidenemethanediamine.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-ium-2-ylidenemethanediamine
PubChem CID4055238
Molecular FormulaC10H14N3+
Molecular Weight176.24 g/mol
Exact Mass176.12
IUPAC Name3,4-dihydro-1H-isoquinolin-2-ium-2-ylidenemethanediamine
SMILESNC(N)=[N+]1CCc2ccccc2C1
InChIInChI=1S/C10H13N3/c11-10(12)13-6-5-8-3-1-2-4-9(8)7-13/h1-4H,5-7H2,(H3,11,12)/p+1
InChIKeyJWPGJSVJDAJRLW-UHFFFAOYSA-O
XLogP0.03
TPSA55.05 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,2,3,4-Tetrahydroisoquinoline
CID 7046
Debrisoquine
CID 2966
2-Methyl-1,2,3,4-tetrahydroisoquinoline
CID 15362
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
1,2,3,4-Tetrahydroisoquinoline-2-sulfonamide
CID 14787907
7-Iodo-1,2,3,4-tetrahydroisoquinoline
CID 5288606
3-Fluoromethyl-1,2,3,4-tetrahydro-isoquinoline
CID 10654599
3-Ethyl-1,2,3,4-tetrahydroisoquinoline
CID 14027805
(3S)-3-methyl-1,2,3,4-tetrahydroisoquinoline
CID 7462302
2-Phenethyl-1,2,3,4-tetrahydroisoquinoline
CID 436347

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-ium-2-ylidenemethanediamine?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-ium-2-ylidenemethanediamine (CID 4055238) is 3,4-dihydro-1H-isoquinolin-2-ium-2-ylidenemethanediamine.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-ium-2-ylidenemethanediamine?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-ium-2-ylidenemethanediamine is NC(N)=[N+]1CCc2ccccc2C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-ium-2-ylidenemethanediamine?
The InChIKey is JWPGJSVJDAJRLW-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H13N3/c11-10(12)13-6-5-8-3-1-2-4-9(8)7-13/h1-4H,5-7H2,(H3,11,12)/p+1.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-ium-2-ylidenemethanediamine?
3,4-dihydro-1H-isoquinolin-2-ium-2-ylidenemethanediamine has a molecular weight of 176.24 g/mol, XLogP of 0.03, 0 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-ium-2-ylidenemethanediamine is sourced from PubChem (CID 4055238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).