N-[(Z)-1-(4-pentoxyphenyl)ethylideneamino]-4,5-dihydro-1H-imidazol-3-ium-2-amine

C16H25N4O+ — CID 135858999

IUPACN-[(Z)-1-(4-pentoxyphenyl)ethylideneamino]-4,5-dihydro-1H-imidazol-3-ium-2-amine
SMILESCCCCCOc1ccc(/C(C)=N\NC2=[NH+]CCN2)cc1
InChIInChI=1S/C16H24N4O/c1-3-4-5-12-21-15-8-6-14(7-9-15)13(2)19-20-16-17-10-11-18-16/h6-9H,3-5,10-12H2,1-2H3,(H2,17,18,20)/p+1/b19-13-
InChIKeyXHNKZHYYGVYZHJ-UYRXBGFRSA-O
MW289.40 g/mol
LogP0.61
Rot. Bonds7

About N-[(Z)-1-(4-pentoxyphenyl)ethylideneamino]-4,5-dihydro-1H-imidazol-3-ium-2-amine

N-[(Z)-1-(4-pentoxyphenyl)ethylideneamino]-4,5-dihydro-1H-imidazol-3-ium-2-amine (PubChem CID 135858999) has the molecular formula C16H25N4O+ and a molecular weight of 289.40 g/mol. Its IUPAC name is N-[(Z)-1-(4-pentoxyphenyl)ethylideneamino]-4,5-dihydro-1H-imidazol-3-ium-2-amine.

Molecular Properties

Compound NameN-[(Z)-1-(4-pentoxyphenyl)ethylideneamino]-4,5-dihydro-1H-imidazol-3-ium-2-amine
PubChem CID135858999
Molecular FormulaC16H25N4O+
Molecular Weight289.40 g/mol
Exact Mass289.20
IUPAC NameN-[(Z)-1-(4-pentoxyphenyl)ethylideneamino]-4,5-dihydro-1H-imidazol-3-ium-2-amine
SMILESCCCCCOc1ccc(/C(C)=N\NC2=[NH+]CCN2)cc1
InChIInChI=1S/C16H24N4O/c1-3-4-5-12-21-15-8-6-14(7-9-15)13(2)19-20-16-17-10-11-18-16/h6-9H,3-5,10-12H2,1-2H3,(H2,17,18,20)/p+1/b19-13-
InChIKeyXHNKZHYYGVYZHJ-UYRXBGFRSA-O
XLogP0.61
TPSA59.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-(4-butoxy-3-nitrophenyl)ethylideneamino]-4,5-dihydro-1H-imidazol-3-ium-2-amine
CID 135909948
[(Z)-1-(4-nonoxyphenyl)ethylideneamino]thiourea
CID 6242832
N'-[(Z)-1-(4-pentoxyphenyl)ethylideneamino]oxamide
CID 9120798
N-[1-(4-butoxyphenyl)ethylidene]hydroxylamine
CID 74865969
4-[(2Z)-2-[1-(4-propoxyphenyl)ethylidene]hydrazinyl]benzoate
CID 9012896
1,4-dipentoxybenzene
CID 18314717
2-[1-(4-decoxyphenyl)ethylideneamino]guanidine;hydrochloride
CID 131880282
1-octoxy-4-[1,2,2-tris(4-octoxyphenyl)ethenyl]benzene
CID 177402609
2-(2-oxo-1-pyridinyl)-N-[(Z)-1-(4-pentoxyphenyl)ethylideneamino]acetamide
CID 8884023
4-heptoxy-N-methylbenzamide
CID 3291691
1-heptoxy-4-[4-(4-prop-1-en-2-ylphenyl)phenyl]benzene
CID 58428325
1,4-di(tetradecoxy)benzene
CID 57023723

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-pentoxyphenyl)ethylideneamino]-4,5-dihydro-1H-imidazol-3-ium-2-amine?
The IUPAC name of N-[(Z)-1-(4-pentoxyphenyl)ethylideneamino]-4,5-dihydro-1H-imidazol-3-ium-2-amine (CID 135858999) is N-[(Z)-1-(4-pentoxyphenyl)ethylideneamino]-4,5-dihydro-1H-imidazol-3-ium-2-amine.
What is the SMILES notation for N-[(Z)-1-(4-pentoxyphenyl)ethylideneamino]-4,5-dihydro-1H-imidazol-3-ium-2-amine?
The canonical SMILES for N-[(Z)-1-(4-pentoxyphenyl)ethylideneamino]-4,5-dihydro-1H-imidazol-3-ium-2-amine is CCCCCOc1ccc(/C(C)=N\NC2=[NH+]CCN2)cc1.
What is the InChIKey of N-[(Z)-1-(4-pentoxyphenyl)ethylideneamino]-4,5-dihydro-1H-imidazol-3-ium-2-amine?
The InChIKey is XHNKZHYYGVYZHJ-UYRXBGFRSA-O. The full InChI is InChI=1S/C16H24N4O/c1-3-4-5-12-21-15-8-6-14(7-9-15)13(2)19-20-16-17-10-11-18-16/h6-9H,3-5,10-12H2,1-2H3,(H2,17,18,20)/p+1/b19-13-.
What are the key properties of N-[(Z)-1-(4-pentoxyphenyl)ethylideneamino]-4,5-dihydro-1H-imidazol-3-ium-2-amine?
N-[(Z)-1-(4-pentoxyphenyl)ethylideneamino]-4,5-dihydro-1H-imidazol-3-ium-2-amine has a molecular weight of 289.40 g/mol, XLogP of 0.61, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(4-pentoxyphenyl)ethylideneamino]-4,5-dihydro-1H-imidazol-3-ium-2-amine is sourced from PubChem (CID 135858999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).