[1-butyl-1,5-dimethyl-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]pyrazol-1-ium-4-yl]methanol

C42H41N6O+ — CID 67662718

IUPAC[1-butyl-1,5-dimethyl-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]pyrazol-1-ium-4-yl]methanol
SMILESCCCC[N+]1(C)N=C(c2ccc(-c3ccccc3-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)cc2)C(CO)=C1C
InChIInChI=1S/C42H41N6O/c1-4-5-29-48(3)31(2)39(30-49)40(45-48)33-27-25-32(26-28-33)37-23-15-16-24-38(37)41-43-46-47(44-41)42(34-17-9-6-10-18-34,35-19-11-7-12-20-35)36-21-13-8-14-22-36/h6-28,49H,4-5,29-30H2,1-3H3/q+1
InChIKeyWAXKZCMRNINXJO-UHFFFAOYSA-N
MW645.83 g/mol
LogP8.08
Rot. Bonds11

About [1-butyl-1,5-dimethyl-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]pyrazol-1-ium-4-yl]methanol

[1-butyl-1,5-dimethyl-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]pyrazol-1-ium-4-yl]methanol (PubChem CID 67662718) has the molecular formula C42H41N6O+ and a molecular weight of 645.83 g/mol. Its IUPAC name is [1-butyl-1,5-dimethyl-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]pyrazol-1-ium-4-yl]methanol.

Molecular Properties

Compound Name[1-butyl-1,5-dimethyl-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]pyrazol-1-ium-4-yl]methanol
PubChem CID67662718
Molecular FormulaC42H41N6O+
Molecular Weight645.83 g/mol
Exact Mass645.33
IUPAC Name[1-butyl-1,5-dimethyl-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]pyrazol-1-ium-4-yl]methanol
SMILESCCCC[N+]1(C)N=C(c2ccc(-c3ccccc3-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)cc2)C(CO)=C1C
InChIInChI=1S/C42H41N6O/c1-4-5-29-48(3)31(2)39(30-49)40(45-48)33-27-25-32(26-28-33)37-23-15-16-24-38(37)41-43-46-47(44-41)42(34-17-9-6-10-18-34,35-19-11-7-12-20-35)36-21-13-8-14-22-36/h6-28,49H,4-5,29-30H2,1-3H3/q+1
InChIKeyWAXKZCMRNINXJO-UHFFFAOYSA-N
XLogP8.08
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.83
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', '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-butyl-1,5-dimethyl-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]pyrazol-1-ium-4-yl]methanol?
The IUPAC name of [1-butyl-1,5-dimethyl-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]pyrazol-1-ium-4-yl]methanol (CID 67662718) is [1-butyl-1,5-dimethyl-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]pyrazol-1-ium-4-yl]methanol.
What is the SMILES notation for [1-butyl-1,5-dimethyl-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]pyrazol-1-ium-4-yl]methanol?
The canonical SMILES for [1-butyl-1,5-dimethyl-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]pyrazol-1-ium-4-yl]methanol is CCCC[N+]1(C)N=C(c2ccc(-c3ccccc3-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)cc2)C(CO)=C1C.
What is the InChIKey of [1-butyl-1,5-dimethyl-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]pyrazol-1-ium-4-yl]methanol?
The InChIKey is WAXKZCMRNINXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41N6O/c1-4-5-29-48(3)31(2)39(30-49)40(45-48)33-27-25-32(26-28-33)37-23-15-16-24-38(37)41-43-46-47(44-41)42(34-17-9-6-10-18-34,35-19-11-7-12-20-35)36-21-13-8-14-22-36/h6-28,49H,4-5,29-30H2,1-3H3/q+1.
What are the key properties of [1-butyl-1,5-dimethyl-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]pyrazol-1-ium-4-yl]methanol?
[1-butyl-1,5-dimethyl-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]pyrazol-1-ium-4-yl]methanol has a molecular weight of 645.83 g/mol, XLogP of 8.08, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-butyl-1,5-dimethyl-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]pyrazol-1-ium-4-yl]methanol is sourced from PubChem (CID 67662718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).