N-(diaminomethylidene)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide

C11H21N5 — CID 83031460

IUPACN-(diaminomethylidene)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide
SMILES[H]/N=C(\N=C(N)N)N1CCC2CCCCC2C1
InChIInChI=1S/C11H21N5/c12-10(13)15-11(14)16-6-5-8-3-1-2-4-9(8)7-16/h8-9H,1-7H2,(H5,12,13,14,15)
InChIKeyGYGPSTMSEIUZRJ-UHFFFAOYSA-N
MW223.32 g/mol
LogP0.71
Rot. Bonds

About N-(diaminomethylidene)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide

N-(diaminomethylidene)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide (PubChem CID 83031460) has the molecular formula C11H21N5 and a molecular weight of 223.32 g/mol. Its IUPAC name is N-(diaminomethylidene)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide
PubChem CID83031460
Molecular FormulaC11H21N5
Molecular Weight223.32 g/mol
Exact Mass223.18
IUPAC NameN-(diaminomethylidene)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide
SMILES[H]/N=C(\N=C(N)N)N1CCC2CCCCC2C1
InChIInChI=1S/C11H21N5/c12-10(13)15-11(14)16-6-5-8-3-1-2-4-9(8)7-16/h8-9H,1-7H2,(H5,12,13,14,15)
InChIKeyGYGPSTMSEIUZRJ-UHFFFAOYSA-N
XLogP0.71
TPSA91.49 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 50.71
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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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of N-(diaminomethylidene)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide (CID 83031460) is N-(diaminomethylidene)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for N-(diaminomethylidene)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for N-(diaminomethylidene)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide is [H]/N=C(\N=C(N)N)N1CCC2CCCCC2C1.
What is the InChIKey of N-(diaminomethylidene)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is GYGPSTMSEIUZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5/c12-10(13)15-11(14)16-6-5-8-3-1-2-4-9(8)7-16/h8-9H,1-7H2,(H5,12,13,14,15).
What are the key properties of N-(diaminomethylidene)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide?
N-(diaminomethylidene)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 223.32 g/mol, XLogP of 0.71, 0 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 83031460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).