1,2-bis(4-tert-butylphenyl)-1-methylguanidine;hydrobromide

C22H32BrN3 — CID 22675713

IUPAC1,2-bis(4-tert-butylphenyl)-1-methylguanidine;hydrobromide
SMILESBr.CN(/C(N)=N/c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H31N3.BrH/c1-21(2,3)16-8-12-18(13-9-16)24-20(23)25(7)19-14-10-17(11-15-19)22(4,5)6;/h8-15H,1-7H3,(H2,23,24);1H
InChIKeyQKMYYMNWVFVCHN-UHFFFAOYSA-N
MW418.42 g/mol
LogP5.94
Rot. Bonds2

About 1,2-bis(4-tert-butylphenyl)-1-methylguanidine;hydrobromide

1,2-bis(4-tert-butylphenyl)-1-methylguanidine;hydrobromide (PubChem CID 22675713) has the molecular formula C22H32BrN3 and a molecular weight of 418.42 g/mol. Its IUPAC name is 1,2-bis(4-tert-butylphenyl)-1-methylguanidine;hydrobromide.

Molecular Properties

Compound Name1,2-bis(4-tert-butylphenyl)-1-methylguanidine;hydrobromide
PubChem CID22675713
Molecular FormulaC22H32BrN3
Molecular Weight418.42 g/mol
Exact Mass417.18
IUPAC Name1,2-bis(4-tert-butylphenyl)-1-methylguanidine;hydrobromide
SMILESBr.CN(/C(N)=N/c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H31N3.BrH/c1-21(2,3)16-8-12-18(13-9-16)24-20(23)25(7)19-14-10-17(11-15-19)22(4,5)6;/h8-15H,1-7H3,(H2,23,24);1H
InChIKeyQKMYYMNWVFVCHN-UHFFFAOYSA-N
XLogP5.94
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.42
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(4-tert-butylphenyl)-1-methylguanidine;hydrobromide?
The IUPAC name of 1,2-bis(4-tert-butylphenyl)-1-methylguanidine;hydrobromide (CID 22675713) is 1,2-bis(4-tert-butylphenyl)-1-methylguanidine;hydrobromide.
What is the SMILES notation for 1,2-bis(4-tert-butylphenyl)-1-methylguanidine;hydrobromide?
The canonical SMILES for 1,2-bis(4-tert-butylphenyl)-1-methylguanidine;hydrobromide is Br.CN(/C(N)=N/c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1,2-bis(4-tert-butylphenyl)-1-methylguanidine;hydrobromide?
The InChIKey is QKMYYMNWVFVCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3.BrH/c1-21(2,3)16-8-12-18(13-9-16)24-20(23)25(7)19-14-10-17(11-15-19)22(4,5)6;/h8-15H,1-7H3,(H2,23,24);1H.
What are the key properties of 1,2-bis(4-tert-butylphenyl)-1-methylguanidine;hydrobromide?
1,2-bis(4-tert-butylphenyl)-1-methylguanidine;hydrobromide has a molecular weight of 418.42 g/mol, XLogP of 5.94, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(4-tert-butylphenyl)-1-methylguanidine;hydrobromide is sourced from PubChem (CID 22675713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).