[5-[2-butyl-5-chloro-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]imidazol-4-yl]-6-formyl-1-oxidopyridin-1-ium-2-yl]methyl-diethyl-hydroxyazanium

C36H44ClN8O4+ — CID 54206893

IUPAC[5-[2-butyl-5-chloro-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]imidazol-4-yl]-6-formyl-1-oxidopyridin-1-ium-2-yl]methyl-diethyl-hydroxyazanium
SMILESCCCCc1nc(Cl)c(-c2ccc(C[N+](O)(CC)CC)[n+]([O-])c2C=O)n1Cc1ccc(-c2ccccc2-c2nnnn2C(C)OCC)cc1
InChIInChI=1S/C36H44ClN8O4/c1-6-10-15-33-38-35(37)34(31-21-20-28(44(47)32(31)24-46)23-45(48,7-2)8-3)42(33)22-26-16-18-27(19-17-26)29-13-11-12-14-30(29)36-39-40-41-43(36)25(5)49-9-4/h11-14,16-21,24-25,48H,6-10,15,22-23H2,1-5H3/q+1
InChIKeyUUFVIBWAMAQIPO-UHFFFAOYSA-N
MW688.25 g/mol
LogP6.66
Rot. Bonds16

About [5-[2-butyl-5-chloro-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]imidazol-4-yl]-6-formyl-1-oxidopyridin-1-ium-2-yl]methyl-diethyl-hydroxyazanium

[5-[2-butyl-5-chloro-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]imidazol-4-yl]-6-formyl-1-oxidopyridin-1-ium-2-yl]methyl-diethyl-hydroxyazanium (PubChem CID 54206893) has the molecular formula C36H44ClN8O4+ and a molecular weight of 688.25 g/mol. Its IUPAC name is [5-[2-butyl-5-chloro-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]imidazol-4-yl]-6-formyl-1-oxidopyridin-1-ium-2-yl]methyl-diethyl-hydroxyazanium.

Molecular Properties

Compound Name[5-[2-butyl-5-chloro-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]imidazol-4-yl]-6-formyl-1-oxidopyridin-1-ium-2-yl]methyl-diethyl-hydroxyazanium
PubChem CID54206893
Molecular FormulaC36H44ClN8O4+
Molecular Weight688.25 g/mol
Exact Mass687.32
IUPAC Name[5-[2-butyl-5-chloro-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]imidazol-4-yl]-6-formyl-1-oxidopyridin-1-ium-2-yl]methyl-diethyl-hydroxyazanium
SMILESCCCCc1nc(Cl)c(-c2ccc(C[N+](O)(CC)CC)[n+]([O-])c2C=O)n1Cc1ccc(-c2ccccc2-c2nnnn2C(C)OCC)cc1
InChIInChI=1S/C36H44ClN8O4/c1-6-10-15-33-38-35(37)34(31-21-20-28(44(47)32(31)24-46)23-45(48,7-2)8-3)42(33)22-26-16-18-27(19-17-26)29-13-11-12-14-30(29)36-39-40-41-43(36)25(5)49-9-4/h11-14,16-21,24-25,48H,6-10,15,22-23H2,1-5H3/q+1
InChIKeyUUFVIBWAMAQIPO-UHFFFAOYSA-N
XLogP6.66
TPSA134.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.25
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [5-[2-butyl-5-chloro-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]imidazol-4-yl]-6-formyl-1-oxidopyridin-1-ium-2-yl]methyl-diethyl-hydroxyazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6-bromo-1-oxidopyridin-1-ium-2-yl)-[2-butyl-5-chloro-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]imidazol-4-yl]methanone
CID 22914907
6-bromo-2-butyl-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-5-(fluoromethyl)imidazo[4,5-b]pyridine
CID 87433845
2-butyl-5-chloro-3-[[4-[2-[2-[(1S)-1-ethoxyethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 95162353
ethyl (2E)-2-[[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylidene]-4-methylpentanoate
CID 67878385
[2-butyl-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-7-methyl-6-phenyl-3H-pyrrolo[3,2-b]pyridin-5-yl]methanol
CID 59609018
(E)-3-[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]prop-2-enoate
CID 19094431
1-ethoxycarbonyloxyethyl 2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 16639207
methyl 2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 54036111
1-benzyl-5-[2-[4-[(2-butyl-4-chloro-5-methoxyimidazol-1-yl)methyl]phenyl]phenyl]tetrazole;ethane
CID 160540081
ethyl 2-butyl-5-(1-hydroxyethyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 19036150
6-[5-[2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]tetrazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 75409970
(2S,3S,4S,5R,6R)-6-[5-[2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]tetrazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 71749842

Frequently Asked Questions

What is the IUPAC name of [5-[2-butyl-5-chloro-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]imidazol-4-yl]-6-formyl-1-oxidopyridin-1-ium-2-yl]methyl-diethyl-hydroxyazanium?
The IUPAC name of [5-[2-butyl-5-chloro-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]imidazol-4-yl]-6-formyl-1-oxidopyridin-1-ium-2-yl]methyl-diethyl-hydroxyazanium (CID 54206893) is [5-[2-butyl-5-chloro-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]imidazol-4-yl]-6-formyl-1-oxidopyridin-1-ium-2-yl]methyl-diethyl-hydroxyazanium.
What is the SMILES notation for [5-[2-butyl-5-chloro-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]imidazol-4-yl]-6-formyl-1-oxidopyridin-1-ium-2-yl]methyl-diethyl-hydroxyazanium?
The canonical SMILES for [5-[2-butyl-5-chloro-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]imidazol-4-yl]-6-formyl-1-oxidopyridin-1-ium-2-yl]methyl-diethyl-hydroxyazanium is CCCCc1nc(Cl)c(-c2ccc(C[N+](O)(CC)CC)[n+]([O-])c2C=O)n1Cc1ccc(-c2ccccc2-c2nnnn2C(C)OCC)cc1.
What is the InChIKey of [5-[2-butyl-5-chloro-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]imidazol-4-yl]-6-formyl-1-oxidopyridin-1-ium-2-yl]methyl-diethyl-hydroxyazanium?
The InChIKey is UUFVIBWAMAQIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44ClN8O4/c1-6-10-15-33-38-35(37)34(31-21-20-28(44(47)32(31)24-46)23-45(48,7-2)8-3)42(33)22-26-16-18-27(19-17-26)29-13-11-12-14-30(29)36-39-40-41-43(36)25(5)49-9-4/h11-14,16-21,24-25,48H,6-10,15,22-23H2,1-5H3/q+1.
What are the key properties of [5-[2-butyl-5-chloro-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]imidazol-4-yl]-6-formyl-1-oxidopyridin-1-ium-2-yl]methyl-diethyl-hydroxyazanium?
[5-[2-butyl-5-chloro-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]imidazol-4-yl]-6-formyl-1-oxidopyridin-1-ium-2-yl]methyl-diethyl-hydroxyazanium has a molecular weight of 688.25 g/mol, XLogP of 6.66, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-butyl-5-chloro-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]imidazol-4-yl]-6-formyl-1-oxidopyridin-1-ium-2-yl]methyl-diethyl-hydroxyazanium is sourced from PubChem (CID 54206893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).