benzyl N-benzyl-N-[3-[5-butyl-3-oxo-4-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-4H-triazol-3-ium-2-yl]propyl]carbamate

C57H55N8O3+ — CID 19939369

IUPACbenzyl N-benzyl-N-[3-[5-butyl-3-oxo-4-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-4H-triazol-3-ium-2-yl]propyl]carbamate
SMILESCCCCC1=NN(CCCN(Cc2ccccc2)C(=O)OCc2ccccc2)[N+](=O)C1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C57H55N8O3/c1-2-3-34-53-54(65(67)63(59-53)40-21-39-62(42-45-22-9-4-10-23-45)56(66)68-43-46-24-11-5-12-25-46)41-44-35-37-47(38-36-44)51-32-19-20-33-52(51)55-58-60-61-64(55)57(48-26-13-6-14-27-48,49-28-15-7-16-29-49)50-30-17-8-18-31-50/h4-20,22-33,35-38,54H,2-3,21,34,39-43H2,1H3/q+1
InChIKeyHZBIUNANRSBHEN-UHFFFAOYSA-N
MW900.12 g/mol
LogP11.54
Rot. Bonds19

About benzyl N-benzyl-N-[3-[5-butyl-3-oxo-4-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-4H-triazol-3-ium-2-yl]propyl]carbamate

benzyl N-benzyl-N-[3-[5-butyl-3-oxo-4-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-4H-triazol-3-ium-2-yl]propyl]carbamate (PubChem CID 19939369) has the molecular formula C57H55N8O3+ and a molecular weight of 900.12 g/mol. Its IUPAC name is benzyl N-benzyl-N-[3-[5-butyl-3-oxo-4-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-4H-triazol-3-ium-2-yl]propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-benzyl-N-[3-[5-butyl-3-oxo-4-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-4H-triazol-3-ium-2-yl]propyl]carbamate
PubChem CID19939369
Molecular FormulaC57H55N8O3+
Molecular Weight900.12 g/mol
Exact Mass899.44
IUPAC Namebenzyl N-benzyl-N-[3-[5-butyl-3-oxo-4-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-4H-triazol-3-ium-2-yl]propyl]carbamate
SMILESCCCCC1=NN(CCCN(Cc2ccccc2)C(=O)OCc2ccccc2)[N+](=O)C1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C57H55N8O3/c1-2-3-34-53-54(65(67)63(59-53)40-21-39-62(42-45-22-9-4-10-23-45)56(66)68-43-46-24-11-5-12-25-46)41-44-35-37-47(38-36-44)51-32-19-20-33-52(51)55-58-60-61-64(55)57(48-26-13-6-14-27-48,49-28-15-7-16-29-49)50-30-17-8-18-31-50/h4-20,22-33,35-38,54H,2-3,21,34,39-43H2,1H3/q+1
InChIKeyHZBIUNANRSBHEN-UHFFFAOYSA-N
XLogP11.54
TPSA108.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.12
LogP ≤ 511.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', '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 benzyl N-benzyl-N-[3-[5-butyl-3-oxo-4-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-4H-triazol-3-ium-2-yl]propyl]carbamate?
The IUPAC name of benzyl N-benzyl-N-[3-[5-butyl-3-oxo-4-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-4H-triazol-3-ium-2-yl]propyl]carbamate (CID 19939369) is benzyl N-benzyl-N-[3-[5-butyl-3-oxo-4-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-4H-triazol-3-ium-2-yl]propyl]carbamate.
What is the SMILES notation for benzyl N-benzyl-N-[3-[5-butyl-3-oxo-4-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-4H-triazol-3-ium-2-yl]propyl]carbamate?
The canonical SMILES for benzyl N-benzyl-N-[3-[5-butyl-3-oxo-4-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-4H-triazol-3-ium-2-yl]propyl]carbamate is CCCCC1=NN(CCCN(Cc2ccccc2)C(=O)OCc2ccccc2)[N+](=O)C1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzyl N-benzyl-N-[3-[5-butyl-3-oxo-4-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-4H-triazol-3-ium-2-yl]propyl]carbamate?
The InChIKey is HZBIUNANRSBHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H55N8O3/c1-2-3-34-53-54(65(67)63(59-53)40-21-39-62(42-45-22-9-4-10-23-45)56(66)68-43-46-24-11-5-12-25-46)41-44-35-37-47(38-36-44)51-32-19-20-33-52(51)55-58-60-61-64(55)57(48-26-13-6-14-27-48,49-28-15-7-16-29-49)50-30-17-8-18-31-50/h4-20,22-33,35-38,54H,2-3,21,34,39-43H2,1H3/q+1.
What are the key properties of benzyl N-benzyl-N-[3-[5-butyl-3-oxo-4-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-4H-triazol-3-ium-2-yl]propyl]carbamate?
benzyl N-benzyl-N-[3-[5-butyl-3-oxo-4-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-4H-triazol-3-ium-2-yl]propyl]carbamate has a molecular weight of 900.12 g/mol, XLogP of 11.54, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-benzyl-N-[3-[5-butyl-3-oxo-4-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-4H-triazol-3-ium-2-yl]propyl]carbamate is sourced from PubChem (CID 19939369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).