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

C13H27Cl2N5 — CID 176520393

IUPACN-(N'-hexylcarbamimidoyl)-3,6-dihydro-2H-pyridine-1-carboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N/C(N)=N/CCCCCC)N1CC=CCC1
InChIInChI=1S/C13H25N5.2ClH/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);2*1H
InChIKeyVHFAOEOOFUXPAV-UHFFFAOYSA-N
MW324.30 g/mol
LogP2.51
Rot. Bonds5

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

N-(N'-hexylcarbamimidoyl)-3,6-dihydro-2H-pyridine-1-carboximidamide;dihydrochloride (PubChem CID 176520393) has the molecular formula C13H27Cl2N5 and a molecular weight of 324.30 g/mol. Its IUPAC name is N-(N'-hexylcarbamimidoyl)-3,6-dihydro-2H-pyridine-1-carboximidamide;dihydrochloride.

Molecular Properties

Compound NameN-(N'-hexylcarbamimidoyl)-3,6-dihydro-2H-pyridine-1-carboximidamide;dihydrochloride
PubChem CID176520393
Molecular FormulaC13H27Cl2N5
Molecular Weight324.30 g/mol
Exact Mass323.16
IUPAC NameN-(N'-hexylcarbamimidoyl)-3,6-dihydro-2H-pyridine-1-carboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N/C(N)=N/CCCCCC)N1CC=CCC1
InChIInChI=1S/C13H25N5.2ClH/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);2*1H
InChIKeyVHFAOEOOFUXPAV-UHFFFAOYSA-N
XLogP2.51
TPSA77.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 52.51
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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Related Compounds

N'-(N'-hexylcarbamimidoyl)-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 78321248
N'-(N'-butylcarbamimidoyl)-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 78321569
N'-(N'-butylcarbamimidoyl)-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 123313033
N'-(N'-hexylcarbamimidoyl)-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 123384054
N-(N'-butylcarbamimidoyl)-3,6-dihydro-2H-pyridine-1-carboximidamide;hydrochloride
CID 176518278
N-(N'-propylcarbamimidoyl)-3,6-dihydro-2H-pyridine-1-carboximidamide;hydrochloride
CID 176518279
N-(N'-hexylcarbamimidoyl)-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 176522967
N-(N'-butylcarbamimidoyl)-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 176522968
N-(N'-propylcarbamimidoyl)-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 176522969
N-(N'-propylcarbamimidoyl)-3,6-dihydro-2H-pyridine-1-carboximidamide;dihydrochloride
CID 176525969
N-(N'-hexylcarbamimidoyl)-3,6-dihydro-2H-pyridine-1-carboximidamide;hydrochloride
CID 176525992
N-[N'-[(Z)-hex-3-enyl]carbamimidoyl]-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 176535305

Frequently Asked Questions

What is the IUPAC name of N-(N'-hexylcarbamimidoyl)-3,6-dihydro-2H-pyridine-1-carboximidamide;dihydrochloride?
The IUPAC name of N-(N'-hexylcarbamimidoyl)-3,6-dihydro-2H-pyridine-1-carboximidamide;dihydrochloride (CID 176520393) is N-(N'-hexylcarbamimidoyl)-3,6-dihydro-2H-pyridine-1-carboximidamide;dihydrochloride.
What is the SMILES notation for N-(N'-hexylcarbamimidoyl)-3,6-dihydro-2H-pyridine-1-carboximidamide;dihydrochloride?
The canonical SMILES for N-(N'-hexylcarbamimidoyl)-3,6-dihydro-2H-pyridine-1-carboximidamide;dihydrochloride is Cl.Cl.[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;dihydrochloride?
The InChIKey is VHFAOEOOFUXPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5.2ClH/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);2*1H.
What are the key properties of N-(N'-hexylcarbamimidoyl)-3,6-dihydro-2H-pyridine-1-carboximidamide;dihydrochloride?
N-(N'-hexylcarbamimidoyl)-3,6-dihydro-2H-pyridine-1-carboximidamide;dihydrochloride has a molecular weight of 324.30 g/mol, XLogP of 2.51, 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;dihydrochloride is sourced from PubChem (CID 176520393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).