1-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-1-ium-1-yl]-4,4-dimethylpiperidine-2,6-dione

C51H48N7O2+ — CID 21479230

IUPAC1-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-1-ium-1-yl]-4,4-dimethylpiperidine-2,6-dione
SMILESCCCCC1=Nc2ccccc2[N+]1(Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)N1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C51H48N7O2/c1-4-5-29-46-52-44-27-17-18-28-45(44)58(46,56-47(59)34-50(2,3)35-48(56)60)36-37-30-32-38(33-31-37)42-25-15-16-26-43(42)49-53-54-55-57(49)51(39-19-9-6-10-20-39,40-21-11-7-12-22-40)41-23-13-8-14-24-41/h6-28,30-33H,4-5,29,34-36H2,1-3H3/q+1
InChIKeyZIEOKYBDYKINDU-UHFFFAOYSA-N
MW790.99 g/mol
LogP10.68
Rot. Bonds12

About 1-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-1-ium-1-yl]-4,4-dimethylpiperidine-2,6-dione

1-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-1-ium-1-yl]-4,4-dimethylpiperidine-2,6-dione (PubChem CID 21479230) has the molecular formula C51H48N7O2+ and a molecular weight of 790.99 g/mol. Its IUPAC name is 1-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-1-ium-1-yl]-4,4-dimethylpiperidine-2,6-dione.

Molecular Properties

Compound Name1-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-1-ium-1-yl]-4,4-dimethylpiperidine-2,6-dione
PubChem CID21479230
Molecular FormulaC51H48N7O2+
Molecular Weight790.99 g/mol
Exact Mass790.39
IUPAC Name1-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-1-ium-1-yl]-4,4-dimethylpiperidine-2,6-dione
SMILESCCCCC1=Nc2ccccc2[N+]1(Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)N1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C51H48N7O2/c1-4-5-29-46-52-44-27-17-18-28-45(44)58(46,56-47(59)34-50(2,3)35-48(56)60)36-37-30-32-38(33-31-37)42-25-15-16-26-43(42)49-53-54-55-57(49)51(39-19-9-6-10-20-39,40-21-11-7-12-22-40)41-23-13-8-14-24-41/h6-28,30-33H,4-5,29,34-36H2,1-3H3/q+1
InChIKeyZIEOKYBDYKINDU-UHFFFAOYSA-N
XLogP10.68
TPSA93.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.99
LogP ≤ 510.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]heptan-1-amine
CID 68851238
2-butyl-4,5-dimethyl-1-oxido-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridin-1-ium
CID 10009524
1-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]pyrrolidin-2-one
CID 67910322
3-benzyl-6-butyl-2-methyl-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
CID 10509161
[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methanamine
CID 22172786
2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 58088897
2-butyl-5-methoxy-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 67909979
5-butyl-3-propan-2-yl-6-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,3-dihydroimidazo[1,2-a]pyrimidine-2,7-dione
CID 67839633
2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 67943952
ethene;[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methanamine
CID 91247870
4,5-dibromo-6-propoxy-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridazin-3-one
CID 139613705
2-butyl-6-nitro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 131718095

Frequently Asked Questions

What is the IUPAC name of 1-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-1-ium-1-yl]-4,4-dimethylpiperidine-2,6-dione?
The IUPAC name of 1-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-1-ium-1-yl]-4,4-dimethylpiperidine-2,6-dione (CID 21479230) is 1-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-1-ium-1-yl]-4,4-dimethylpiperidine-2,6-dione.
What is the SMILES notation for 1-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-1-ium-1-yl]-4,4-dimethylpiperidine-2,6-dione?
The canonical SMILES for 1-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-1-ium-1-yl]-4,4-dimethylpiperidine-2,6-dione is CCCCC1=Nc2ccccc2[N+]1(Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)N1C(=O)CC(C)(C)CC1=O.
What is the InChIKey of 1-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-1-ium-1-yl]-4,4-dimethylpiperidine-2,6-dione?
The InChIKey is ZIEOKYBDYKINDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H48N7O2/c1-4-5-29-46-52-44-27-17-18-28-45(44)58(46,56-47(59)34-50(2,3)35-48(56)60)36-37-30-32-38(33-31-37)42-25-15-16-26-43(42)49-53-54-55-57(49)51(39-19-9-6-10-20-39,40-21-11-7-12-22-40)41-23-13-8-14-24-41/h6-28,30-33H,4-5,29,34-36H2,1-3H3/q+1.
What are the key properties of 1-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-1-ium-1-yl]-4,4-dimethylpiperidine-2,6-dione?
1-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-1-ium-1-yl]-4,4-dimethylpiperidine-2,6-dione has a molecular weight of 790.99 g/mol, XLogP of 10.68, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-1-ium-1-yl]-4,4-dimethylpiperidine-2,6-dione is sourced from PubChem (CID 21479230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).