N-(N'-hexylcarbamimidoyl)-3,6-dihydro-2H-pyridine-1-carboximidamide

C13H25N5 — CID 176522967

IUPACN-(N'-hexylcarbamimidoyl)-3,6-dihydro-2H-pyridine-1-carboximidamide
SMILES[H]/N=C(\N/C(N)=N/CCCCCC)N1CC=CCC1
InChIInChI=1S/C13H25N5/c1-2-3-4-6-9-16-12(14)17-13(15)18-10-7-5-8-11-18/h5,7H,2-4,6,8-11H2,1H3,(H4,14,15,16,17)
InChIKeyBSNOCXSKDGXRRR-UHFFFAOYSA-N
MW251.38 g/mol
LogP1.67
Rot. Bonds5

About N-(N'-hexylcarbamimidoyl)-3,6-dihydro-2H-pyridine-1-carboximidamide

N-(N'-hexylcarbamimidoyl)-3,6-dihydro-2H-pyridine-1-carboximidamide (PubChem CID 176522967) has the molecular formula C13H25N5 and a molecular weight of 251.38 g/mol. Its IUPAC name is N-(N'-hexylcarbamimidoyl)-3,6-dihydro-2H-pyridine-1-carboximidamide.

Molecular Properties

Compound NameN-(N'-hexylcarbamimidoyl)-3,6-dihydro-2H-pyridine-1-carboximidamide
PubChem CID176522967
Molecular FormulaC13H25N5
Molecular Weight251.38 g/mol
Exact Mass251.21
IUPAC NameN-(N'-hexylcarbamimidoyl)-3,6-dihydro-2H-pyridine-1-carboximidamide
SMILES[H]/N=C(\N/C(N)=N/CCCCCC)N1CC=CCC1
InChIInChI=1S/C13H25N5/c1-2-3-4-6-9-16-12(14)17-13(15)18-10-7-5-8-11-18/h5,7H,2-4,6,8-11H2,1H3,(H4,14,15,16,17)
InChIKeyBSNOCXSKDGXRRR-UHFFFAOYSA-N
XLogP1.67
TPSA77.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.38
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(N'-hexylcarbamimidoyl)-3,6-dihydro-2H-pyridine-1-carboximidamide?
The IUPAC name of N-(N'-hexylcarbamimidoyl)-3,6-dihydro-2H-pyridine-1-carboximidamide (CID 176522967) is N-(N'-hexylcarbamimidoyl)-3,6-dihydro-2H-pyridine-1-carboximidamide.
What is the SMILES notation for N-(N'-hexylcarbamimidoyl)-3,6-dihydro-2H-pyridine-1-carboximidamide?
The canonical SMILES for N-(N'-hexylcarbamimidoyl)-3,6-dihydro-2H-pyridine-1-carboximidamide is [H]/N=C(\N/C(N)=N/CCCCCC)N1CC=CCC1.
What is the InChIKey of N-(N'-hexylcarbamimidoyl)-3,6-dihydro-2H-pyridine-1-carboximidamide?
The InChIKey is BSNOCXSKDGXRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5/c1-2-3-4-6-9-16-12(14)17-13(15)18-10-7-5-8-11-18/h5,7H,2-4,6,8-11H2,1H3,(H4,14,15,16,17).
What are the key properties of N-(N'-hexylcarbamimidoyl)-3,6-dihydro-2H-pyridine-1-carboximidamide?
N-(N'-hexylcarbamimidoyl)-3,6-dihydro-2H-pyridine-1-carboximidamide has a molecular weight of 251.38 g/mol, XLogP of 1.67, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(N'-hexylcarbamimidoyl)-3,6-dihydro-2H-pyridine-1-carboximidamide is sourced from PubChem (CID 176522967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).