[(Z)-C-[2-[4-[[2-butyl-5-(hydroxymethyl)-4-methylimidazol-1-yl]methyl]phenyl]phenyl]-N-hydrazinylcarbonimidoyl]-methylidyneazanium

C24H29N6O+ — CID 167471716

IUPAC[(Z)-C-[2-[4-[[2-butyl-5-(hydroxymethyl)-4-methylimidazol-1-yl]methyl]phenyl]phenyl]-N-hydrazinylcarbonimidoyl]-methylidyneazanium
SMILESC#[N+]/C(=N\NN)c1ccccc1-c1ccc(Cn2c(CCCC)nc(C)c2CO)cc1
InChIInChI=1S/C24H29N6O/c1-4-5-10-23-27-17(2)22(16-31)30(23)15-18-11-13-19(14-12-18)20-8-6-7-9-21(20)24(26-3)28-29-25/h3,6-9,11-14,29,31H,4-5,10,15-16,25H2,1-2H3/q+1/b28-24-
InChIKeyXQTKULXDMCTJET-COOPMVRXSA-N
MW417.54 g/mol
LogP3.83
Rot. Bonds9

About [(Z)-C-[2-[4-[[2-butyl-5-(hydroxymethyl)-4-methylimidazol-1-yl]methyl]phenyl]phenyl]-N-hydrazinylcarbonimidoyl]-methylidyneazanium

[(Z)-C-[2-[4-[[2-butyl-5-(hydroxymethyl)-4-methylimidazol-1-yl]methyl]phenyl]phenyl]-N-hydrazinylcarbonimidoyl]-methylidyneazanium (PubChem CID 167471716) has the molecular formula C24H29N6O+ and a molecular weight of 417.54 g/mol. Its IUPAC name is [(Z)-C-[2-[4-[[2-butyl-5-(hydroxymethyl)-4-methylimidazol-1-yl]methyl]phenyl]phenyl]-N-hydrazinylcarbonimidoyl]-methylidyneazanium.

Molecular Properties

Compound Name[(Z)-C-[2-[4-[[2-butyl-5-(hydroxymethyl)-4-methylimidazol-1-yl]methyl]phenyl]phenyl]-N-hydrazinylcarbonimidoyl]-methylidyneazanium
PubChem CID167471716
Molecular FormulaC24H29N6O+
Molecular Weight417.54 g/mol
Exact Mass417.24
IUPAC Name[(Z)-C-[2-[4-[[2-butyl-5-(hydroxymethyl)-4-methylimidazol-1-yl]methyl]phenyl]phenyl]-N-hydrazinylcarbonimidoyl]-methylidyneazanium
SMILESC#[N+]/C(=N\NN)c1ccccc1-c1ccc(Cn2c(CCCC)nc(C)c2CO)cc1
InChIInChI=1S/C24H29N6O/c1-4-5-10-23-27-17(2)22(16-31)30(23)15-18-11-13-19(14-12-18)20-8-6-7-9-21(20)24(26-3)28-29-25/h3,6-9,11-14,29,31H,4-5,10,15-16,25H2,1-2H3/q+1/b28-24-
InChIKeyXQTKULXDMCTJET-COOPMVRXSA-N
XLogP3.83
TPSA92.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[2-butyl-4-(4-fluorophenyl)-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]-N'-hydroxybenzenecarboximidamide
CID 86672448
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 3961
[2-butyl-5-chloro-3-[[4-(2-iodophenyl)phenyl]methyl]imidazol-4-yl]methanol
CID 19955610
2-[4-[(2-butyl-5-ethoxycarbonyl-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoate
CID 91928662
2-[4-[[2-butyl-5-carbamoyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 19963336
3-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid
CID 143701483
2-[4-[(4,7-diamino-2-butylimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]benzoic acid
CID 54517027
2-[4-[[2-butyl-5-(hydroxymethyl)-4-methylsulfanylimidazol-1-yl]methyl]phenyl]benzenesulfonamide
CID 10095057
2-[4-[[2-butyl-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 54076355
methyl 2-[4-[[2-butyl-5-ethylsulfanyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoate
CID 21479036
potassium [2-butyl-5-chloro-3-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 11751549
dipotassium bis([2-butyl-5-chloro-3-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol)
CID 141081741

Frequently Asked Questions

What is the IUPAC name of [(Z)-C-[2-[4-[[2-butyl-5-(hydroxymethyl)-4-methylimidazol-1-yl]methyl]phenyl]phenyl]-N-hydrazinylcarbonimidoyl]-methylidyneazanium?
The IUPAC name of [(Z)-C-[2-[4-[[2-butyl-5-(hydroxymethyl)-4-methylimidazol-1-yl]methyl]phenyl]phenyl]-N-hydrazinylcarbonimidoyl]-methylidyneazanium (CID 167471716) is [(Z)-C-[2-[4-[[2-butyl-5-(hydroxymethyl)-4-methylimidazol-1-yl]methyl]phenyl]phenyl]-N-hydrazinylcarbonimidoyl]-methylidyneazanium.
What is the SMILES notation for [(Z)-C-[2-[4-[[2-butyl-5-(hydroxymethyl)-4-methylimidazol-1-yl]methyl]phenyl]phenyl]-N-hydrazinylcarbonimidoyl]-methylidyneazanium?
The canonical SMILES for [(Z)-C-[2-[4-[[2-butyl-5-(hydroxymethyl)-4-methylimidazol-1-yl]methyl]phenyl]phenyl]-N-hydrazinylcarbonimidoyl]-methylidyneazanium is C#[N+]/C(=N\NN)c1ccccc1-c1ccc(Cn2c(CCCC)nc(C)c2CO)cc1.
What is the InChIKey of [(Z)-C-[2-[4-[[2-butyl-5-(hydroxymethyl)-4-methylimidazol-1-yl]methyl]phenyl]phenyl]-N-hydrazinylcarbonimidoyl]-methylidyneazanium?
The InChIKey is XQTKULXDMCTJET-COOPMVRXSA-N. The full InChI is InChI=1S/C24H29N6O/c1-4-5-10-23-27-17(2)22(16-31)30(23)15-18-11-13-19(14-12-18)20-8-6-7-9-21(20)24(26-3)28-29-25/h3,6-9,11-14,29,31H,4-5,10,15-16,25H2,1-2H3/q+1/b28-24-.
What are the key properties of [(Z)-C-[2-[4-[[2-butyl-5-(hydroxymethyl)-4-methylimidazol-1-yl]methyl]phenyl]phenyl]-N-hydrazinylcarbonimidoyl]-methylidyneazanium?
[(Z)-C-[2-[4-[[2-butyl-5-(hydroxymethyl)-4-methylimidazol-1-yl]methyl]phenyl]phenyl]-N-hydrazinylcarbonimidoyl]-methylidyneazanium has a molecular weight of 417.54 g/mol, XLogP of 3.83, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-C-[2-[4-[[2-butyl-5-(hydroxymethyl)-4-methylimidazol-1-yl]methyl]phenyl]phenyl]-N-hydrazinylcarbonimidoyl]-methylidyneazanium is sourced from PubChem (CID 167471716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).