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

C52H49N6O6+ — CID 78759359

IUPAC1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazol-3-ium-4-carboxylate
SMILESCCOc1[nH]c2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2[n+]1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C52H48N6O6/c1-3-61-50-53-46-30-18-29-45(49(59)62-36(2)63-51(60)64-42-25-14-7-15-26-42)47(46)57(50)35-37-31-33-38(34-32-37)43-27-16-17-28-44(43)48-54-55-56-58(48)52(39-19-8-4-9-20-39,40-21-10-5-11-22-40)41-23-12-6-13-24-41/h4-6,8-13,16-24,27-34,36,42H,3,7,14-15,25-26,35H2,1-2H3/p+1
InChIKeyMOHQWFWIPOOTGV-UHFFFAOYSA-O
MW854.00 g/mol
LogP10.05
Rot. Bonds14

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

1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazol-3-ium-4-carboxylate (PubChem CID 78759359) has the molecular formula C52H49N6O6+ and a molecular weight of 854.00 g/mol. Its IUPAC name is 1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazol-3-ium-4-carboxylate.

Molecular Properties

Compound Name1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazol-3-ium-4-carboxylate
PubChem CID78759359
Molecular FormulaC52H49N6O6+
Molecular Weight854.00 g/mol
Exact Mass853.37
IUPAC Name1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazol-3-ium-4-carboxylate
SMILESCCOc1[nH]c2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2[n+]1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C52H48N6O6/c1-3-61-50-53-46-30-18-29-45(49(59)62-36(2)63-51(60)64-42-25-14-7-15-26-42)47(46)57(50)35-37-31-33-38(34-32-37)43-27-16-17-28-44(43)48-54-55-56-58(48)52(39-19-8-4-9-20-39,40-21-10-5-11-22-40)41-23-12-6-13-24-41/h4-6,8-13,16-24,27-34,36,42H,3,7,14-15,25-26,35H2,1-2H3/p+1
InChIKeyMOHQWFWIPOOTGV-UHFFFAOYSA-O
XLogP10.05
TPSA134.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.00
LogP ≤ 510.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazol-3-ium-4-carboxylate?
The IUPAC name of 1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazol-3-ium-4-carboxylate (CID 78759359) is 1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazol-3-ium-4-carboxylate.
What is the SMILES notation for 1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazol-3-ium-4-carboxylate?
The canonical SMILES for 1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazol-3-ium-4-carboxylate is CCOc1[nH]c2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2[n+]1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazol-3-ium-4-carboxylate?
The InChIKey is MOHQWFWIPOOTGV-UHFFFAOYSA-O. The full InChI is InChI=1S/C52H48N6O6/c1-3-61-50-53-46-30-18-29-45(49(59)62-36(2)63-51(60)64-42-25-14-7-15-26-42)47(46)57(50)35-37-31-33-38(34-32-37)43-27-16-17-28-44(43)48-54-55-56-58(48)52(39-19-8-4-9-20-39,40-21-10-5-11-22-40)41-23-12-6-13-24-41/h4-6,8-13,16-24,27-34,36,42H,3,7,14-15,25-26,35H2,1-2H3/p+1.
What are the key properties of 1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazol-3-ium-4-carboxylate?
1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazol-3-ium-4-carboxylate has a molecular weight of 854.00 g/mol, XLogP of 10.05, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazol-3-ium-4-carboxylate is sourced from PubChem (CID 78759359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).