N-[2-(cyclohexen-1-yl)ethyl]-5-hexyl-4,5-dihydro-1H-imidazol-3-ium-2-amine chloride

C17H32ClN3 — CID 10946942

IUPACN-[2-(cyclohexen-1-yl)ethyl]-5-hexyl-4,5-dihydro-1H-imidazol-3-ium-2-amine chloride
SMILESCCCCCCC1C[NH+]=C(NCCC2=CCCCC2)N1.[Cl-]
InChIInChI=1S/C17H31N3.ClH/c1-2-3-4-8-11-16-14-19-17(20-16)18-13-12-15-9-6-5-7-10-15;/h9,16H,2-8,10-14H2,1H3,(H2,18,19,20);1H
InChIKeyCCTNIRXUZYNMHH-UHFFFAOYSA-N
MW313.92 g/mol
LogP-1.15
Rot. Bonds8

About N-[2-(cyclohexen-1-yl)ethyl]-5-hexyl-4,5-dihydro-1H-imidazol-3-ium-2-amine chloride

N-[2-(cyclohexen-1-yl)ethyl]-5-hexyl-4,5-dihydro-1H-imidazol-3-ium-2-amine chloride (PubChem CID 10946942) has the molecular formula C17H32ClN3 and a molecular weight of 313.92 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-5-hexyl-4,5-dihydro-1H-imidazol-3-ium-2-amine chloride.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-5-hexyl-4,5-dihydro-1H-imidazol-3-ium-2-amine chloride
PubChem CID10946942
Molecular FormulaC17H32ClN3
Molecular Weight313.92 g/mol
Exact Mass313.23
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-5-hexyl-4,5-dihydro-1H-imidazol-3-ium-2-amine chloride
SMILESCCCCCCC1C[NH+]=C(NCCC2=CCCCC2)N1.[Cl-]
InChIInChI=1S/C17H31N3.ClH/c1-2-3-4-8-11-16-14-19-17(20-16)18-13-12-15-9-6-5-7-10-15;/h9,16H,2-8,10-14H2,1H3,(H2,18,19,20);1H
InChIKeyCCTNIRXUZYNMHH-UHFFFAOYSA-N
XLogP-1.15
TPSA38.03 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.92
LogP ≤ 5-1.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(Cyclohexen-1-yl)ethyl]-3-ethyl-2-methylguanidine
CID 95908016
5-octadec-9-enyl-4,5-dihydro-1H-imidazol-2-amine
CID 57079103
5-[(Z)-octadec-9-enyl]-4,5-dihydro-1H-imidazol-2-amine
CID 67857825
4,5-bis[(Z)-octadec-9-enyl]-4,5-dihydro-1H-imidazole;dimethylazanium;chloride
CID 160229583
N-[(Z)-octadec-9-enyl]-4,5-dihydro-1H-imidazol-2-amine
CID 172346772
2-[2-(Cyclohexen-1-yl)ethyl]-1-octan-2-ylguanidine
CID 10039280
2-[2-(Cyclohexen-1-yl)ethyl]-1-heptan-2-ylguanidine
CID 10264853
N-[2-(cyclohexen-1-yl)ethyl]-5-hexyl-4,5-dihydro-1H-imidazol-2-amine
CID 10946943
[Amino-[2-(cyclohexen-1-yl)ethylamino]methylidene]-(3,7-dimethyloct-6-enyl)azanium chloride
CID 10947845
[Amino-(heptan-2-ylamino)methylidene]-[2-(cyclohexen-1-yl)ethyl]azanium chloride
CID 11033974
N-[2-(cyclohexen-1-yl)ethyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine chloride
CID 11117857
N-[2-(cyclohexen-1-yl)ethyl]-4,5-dihydro-1H-imidazol-2-amine
CID 11117858

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-5-hexyl-4,5-dihydro-1H-imidazol-3-ium-2-amine chloride?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-5-hexyl-4,5-dihydro-1H-imidazol-3-ium-2-amine chloride (CID 10946942) is N-[2-(cyclohexen-1-yl)ethyl]-5-hexyl-4,5-dihydro-1H-imidazol-3-ium-2-amine chloride.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-5-hexyl-4,5-dihydro-1H-imidazol-3-ium-2-amine chloride?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-5-hexyl-4,5-dihydro-1H-imidazol-3-ium-2-amine chloride is CCCCCCC1C[NH+]=C(NCCC2=CCCCC2)N1.[Cl-].
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-5-hexyl-4,5-dihydro-1H-imidazol-3-ium-2-amine chloride?
The InChIKey is CCTNIRXUZYNMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3.ClH/c1-2-3-4-8-11-16-14-19-17(20-16)18-13-12-15-9-6-5-7-10-15;/h9,16H,2-8,10-14H2,1H3,(H2,18,19,20);1H.
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-5-hexyl-4,5-dihydro-1H-imidazol-3-ium-2-amine chloride?
N-[2-(cyclohexen-1-yl)ethyl]-5-hexyl-4,5-dihydro-1H-imidazol-3-ium-2-amine chloride has a molecular weight of 313.92 g/mol, XLogP of -1.15, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-5-hexyl-4,5-dihydro-1H-imidazol-3-ium-2-amine chloride is sourced from PubChem (CID 10946942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).