methyl 1-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methyl]-2-ethoxy-3H-benzimidazol-1-ium-4-carboxylate

C32H29N6O3+ — CID 123709792

IUPACmethyl 1-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methyl]-2-ethoxy-3H-benzimidazol-1-ium-4-carboxylate
SMILESCCOc1[nH]c2c(C(=O)OC)cccc2[n+]1Cc1ccc(-c2ccccc2-c2nnnn2Cc2ccccc2)cc1
InChIInChI=1S/C32H28N6O3/c1-3-41-32-33-29-27(31(39)40-2)14-9-15-28(29)37(32)20-23-16-18-24(19-17-23)25-12-7-8-13-26(25)30-34-35-36-38(30)21-22-10-5-4-6-11-22/h4-19H,3,20-21H2,1-2H3/p+1
InChIKeyNSJDCBCGTYCIPB-UHFFFAOYSA-O
MW545.62 g/mol
LogP5.06
Rot. Bonds9

About methyl 1-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methyl]-2-ethoxy-3H-benzimidazol-1-ium-4-carboxylate

methyl 1-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methyl]-2-ethoxy-3H-benzimidazol-1-ium-4-carboxylate (PubChem CID 123709792) has the molecular formula C32H29N6O3+ and a molecular weight of 545.62 g/mol. Its IUPAC name is methyl 1-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methyl]-2-ethoxy-3H-benzimidazol-1-ium-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methyl]-2-ethoxy-3H-benzimidazol-1-ium-4-carboxylate
PubChem CID123709792
Molecular FormulaC32H29N6O3+
Molecular Weight545.62 g/mol
Exact Mass545.23
IUPAC Namemethyl 1-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methyl]-2-ethoxy-3H-benzimidazol-1-ium-4-carboxylate
SMILESCCOc1[nH]c2c(C(=O)OC)cccc2[n+]1Cc1ccc(-c2ccccc2-c2nnnn2Cc2ccccc2)cc1
InChIInChI=1S/C32H28N6O3/c1-3-41-32-33-29-27(31(39)40-2)14-9-15-28(29)37(32)20-23-16-18-24(19-17-23)25-12-7-8-13-26(25)30-34-35-36-38(30)21-22-10-5-4-6-11-22/h4-19H,3,20-21H2,1-2H3/p+1
InChIKeyNSJDCBCGTYCIPB-UHFFFAOYSA-O
XLogP5.06
TPSA98.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.62
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 1-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methyl]-2-ethoxy-3H-benzimidazol-1-ium-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-butyl-3-[[4-[2-[1-(methoxymethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-4-oxoquinazoline-5-carboxylate
CID 19087817
methyl 2-ethoxy-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 15654710
1-benzyl-5-[2-[4-[(2-butyl-4-chloro-5-methoxyimidazol-1-yl)methyl]phenyl]phenyl]tetrazole;ethane
CID 160540081
methyl 2-[[5-[2-[4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenyl]phenyl]tetrazol-1-yl]methyl]benzoate
CID 19029692
1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazol-3-ium-4-carboxylate
CID 78759359
benzyl (2S)-2-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methylamino]-3-methylbutanoate
CID 118268344
1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;ethane
CID 159735340
methyl 2-[4-[(6-chloro-7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoate
CID 21464282
2-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dichloro-1H-pyridazine-3,6-dione
CID 139613711
methyl 2-ethoxy-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 15654679
2-[4-[(2-ethoxy-7-methoxycarbonylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 135742044
methyl 5-chloro-2-[propyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylate
CID 19791977

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methyl]-2-ethoxy-3H-benzimidazol-1-ium-4-carboxylate?
The IUPAC name of methyl 1-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methyl]-2-ethoxy-3H-benzimidazol-1-ium-4-carboxylate (CID 123709792) is methyl 1-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methyl]-2-ethoxy-3H-benzimidazol-1-ium-4-carboxylate.
What is the SMILES notation for methyl 1-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methyl]-2-ethoxy-3H-benzimidazol-1-ium-4-carboxylate?
The canonical SMILES for methyl 1-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methyl]-2-ethoxy-3H-benzimidazol-1-ium-4-carboxylate is CCOc1[nH]c2c(C(=O)OC)cccc2[n+]1Cc1ccc(-c2ccccc2-c2nnnn2Cc2ccccc2)cc1.
What is the InChIKey of methyl 1-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methyl]-2-ethoxy-3H-benzimidazol-1-ium-4-carboxylate?
The InChIKey is NSJDCBCGTYCIPB-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H28N6O3/c1-3-41-32-33-29-27(31(39)40-2)14-9-15-28(29)37(32)20-23-16-18-24(19-17-23)25-12-7-8-13-26(25)30-34-35-36-38(30)21-22-10-5-4-6-11-22/h4-19H,3,20-21H2,1-2H3/p+1.
What are the key properties of methyl 1-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methyl]-2-ethoxy-3H-benzimidazol-1-ium-4-carboxylate?
methyl 1-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methyl]-2-ethoxy-3H-benzimidazol-1-ium-4-carboxylate has a molecular weight of 545.62 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methyl]-2-ethoxy-3H-benzimidazol-1-ium-4-carboxylate is sourced from PubChem (CID 123709792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).