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

C15H22N5O3+ — CID 135909948

IUPACN-[(Z)-1-(4-butoxy-3-nitrophenyl)ethylideneamino]-4,5-dihydro-1H-imidazol-3-ium-2-amine
SMILESCCCCOc1ccc(/C(C)=N\NC2=[NH+]CCN2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21N5O3/c1-3-4-9-23-14-6-5-12(10-13(14)20(21)22)11(2)18-19-15-16-7-8-17-15/h5-6,10H,3-4,7-9H2,1-2H3,(H2,16,17,19)/p+1/b18-11-
InChIKeyGDOHTDAIGMHVTQ-WQRHYEAKSA-O
MW320.37 g/mol
LogP0.13
Rot. Bonds7

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

N-[(Z)-1-(4-butoxy-3-nitrophenyl)ethylideneamino]-4,5-dihydro-1H-imidazol-3-ium-2-amine (PubChem CID 135909948) has the molecular formula C15H22N5O3+ and a molecular weight of 320.37 g/mol. Its IUPAC name is N-[(Z)-1-(4-butoxy-3-nitrophenyl)ethylideneamino]-4,5-dihydro-1H-imidazol-3-ium-2-amine.

Molecular Properties

Compound NameN-[(Z)-1-(4-butoxy-3-nitrophenyl)ethylideneamino]-4,5-dihydro-1H-imidazol-3-ium-2-amine
PubChem CID135909948
Molecular FormulaC15H22N5O3+
Molecular Weight320.37 g/mol
Exact Mass320.17
IUPAC NameN-[(Z)-1-(4-butoxy-3-nitrophenyl)ethylideneamino]-4,5-dihydro-1H-imidazol-3-ium-2-amine
SMILESCCCCOc1ccc(/C(C)=N\NC2=[NH+]CCN2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21N5O3/c1-3-4-9-23-14-6-5-12(10-13(14)20(21)22)11(2)18-19-15-16-7-8-17-15/h5-6,10H,3-4,7-9H2,1-2H3,(H2,16,17,19)/p+1/b18-11-
InChIKeyGDOHTDAIGMHVTQ-WQRHYEAKSA-O
XLogP0.13
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-N-(3,4-dichlorophenyl)-3-nitrobenzamide
CID 118878011
ethyl 2-[5-[(2Z)-2-[1-(4-methoxy-3-nitrophenyl)ethylidene]hydrazinyl]-2,4-dinitrophenoxy]acetate
CID 171776113
3-nitro-4-propoxybenzoyl chloride
CID 95732806
4-(3-nitro-4-tridecoxyphenyl)benzoic acid
CID 102475920
N-[(Z)-1-(4-ethoxy-3-nitrophenyl)ethylideneamino]-2-(4-methoxyphenyl)acetamide
CID 126156130
4-(4-methoxy-4-oxobutoxy)-3-nitrobenzoic acid
CID 43378071
1-[4-(3-hydroxypropoxy)-3-nitrophenyl]butan-1-one
CID 82064123
N,N-dimethyl-3-nitro-4-propoxybenzamide
CID 58723944
N-[1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2,4-dinitroaniline
CID 3493756
4-methyl-2-nitro-1-octoxybenzene
CID 11708750
1-dodecoxy-2,4-dinitrobenzene
CID 101149819
N-[(3-nitro-4-propoxyphenyl)methyl]ethanamine
CID 43277766

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-butoxy-3-nitrophenyl)ethylideneamino]-4,5-dihydro-1H-imidazol-3-ium-2-amine?
The IUPAC name of N-[(Z)-1-(4-butoxy-3-nitrophenyl)ethylideneamino]-4,5-dihydro-1H-imidazol-3-ium-2-amine (CID 135909948) is N-[(Z)-1-(4-butoxy-3-nitrophenyl)ethylideneamino]-4,5-dihydro-1H-imidazol-3-ium-2-amine.
What is the SMILES notation for N-[(Z)-1-(4-butoxy-3-nitrophenyl)ethylideneamino]-4,5-dihydro-1H-imidazol-3-ium-2-amine?
The canonical SMILES for N-[(Z)-1-(4-butoxy-3-nitrophenyl)ethylideneamino]-4,5-dihydro-1H-imidazol-3-ium-2-amine is CCCCOc1ccc(/C(C)=N\NC2=[NH+]CCN2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(Z)-1-(4-butoxy-3-nitrophenyl)ethylideneamino]-4,5-dihydro-1H-imidazol-3-ium-2-amine?
The InChIKey is GDOHTDAIGMHVTQ-WQRHYEAKSA-O. The full InChI is InChI=1S/C15H21N5O3/c1-3-4-9-23-14-6-5-12(10-13(14)20(21)22)11(2)18-19-15-16-7-8-17-15/h5-6,10H,3-4,7-9H2,1-2H3,(H2,16,17,19)/p+1/b18-11-.
What are the key properties of N-[(Z)-1-(4-butoxy-3-nitrophenyl)ethylideneamino]-4,5-dihydro-1H-imidazol-3-ium-2-amine?
N-[(Z)-1-(4-butoxy-3-nitrophenyl)ethylideneamino]-4,5-dihydro-1H-imidazol-3-ium-2-amine has a molecular weight of 320.37 g/mol, XLogP of 0.13, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(4-butoxy-3-nitrophenyl)ethylideneamino]-4,5-dihydro-1H-imidazol-3-ium-2-amine is sourced from PubChem (CID 135909948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).