5-[[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]diazenyl]-N,N-dibutylpyridin-2-amine

C34H45N6+ — CID 58798097

IUPAC5-[[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]diazenyl]-N,N-dibutylpyridin-2-amine
SMILESCCCCN(CCCC)c1ccc(/N=N/c2n(-c3c(C)cc(C)cc3C)cc[n+]2-c2c(C)cc(C)cc2C)cn1
InChIInChI=1S/C34H45N6/c1-9-11-15-38(16-12-10-2)31-14-13-30(23-35-31)36-37-34-39(32-26(5)19-24(3)20-27(32)6)17-18-40(34)33-28(7)21-25(4)22-29(33)8/h13-14,17-23H,9-12,15-16H2,1-8H3/q+1
InChIKeyBJMPLIAMONAVPE-UHFFFAOYSA-N
MW537.78 g/mol
LogP8.82
Rot. Bonds11

About 5-[[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]diazenyl]-N,N-dibutylpyridin-2-amine

5-[[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]diazenyl]-N,N-dibutylpyridin-2-amine (PubChem CID 58798097) has the molecular formula C34H45N6+ and a molecular weight of 537.78 g/mol. Its IUPAC name is 5-[[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]diazenyl]-N,N-dibutylpyridin-2-amine.

Molecular Properties

Compound Name5-[[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]diazenyl]-N,N-dibutylpyridin-2-amine
PubChem CID58798097
Molecular FormulaC34H45N6+
Molecular Weight537.78 g/mol
Exact Mass537.37
IUPAC Name5-[[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]diazenyl]-N,N-dibutylpyridin-2-amine
SMILESCCCCN(CCCC)c1ccc(/N=N/c2n(-c3c(C)cc(C)cc3C)cc[n+]2-c2c(C)cc(C)cc2C)cn1
InChIInChI=1S/C34H45N6/c1-9-11-15-38(16-12-10-2)31-14-13-30(23-35-31)36-37-34-39(32-26(5)19-24(3)20-27(32)6)17-18-40(34)33-28(7)21-25(4)22-29(33)8/h13-14,17-23H,9-12,15-16H2,1-8H3/q+1
InChIKeyBJMPLIAMONAVPE-UHFFFAOYSA-N
XLogP8.82
TPSA49.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.78
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]diazenyl]-N,N-dibutylpyridin-2-amine?
The IUPAC name of 5-[[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]diazenyl]-N,N-dibutylpyridin-2-amine (CID 58798097) is 5-[[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]diazenyl]-N,N-dibutylpyridin-2-amine.
What is the SMILES notation for 5-[[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]diazenyl]-N,N-dibutylpyridin-2-amine?
The canonical SMILES for 5-[[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]diazenyl]-N,N-dibutylpyridin-2-amine is CCCCN(CCCC)c1ccc(/N=N/c2n(-c3c(C)cc(C)cc3C)cc[n+]2-c2c(C)cc(C)cc2C)cn1.
What is the InChIKey of 5-[[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]diazenyl]-N,N-dibutylpyridin-2-amine?
The InChIKey is BJMPLIAMONAVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N6/c1-9-11-15-38(16-12-10-2)31-14-13-30(23-35-31)36-37-34-39(32-26(5)19-24(3)20-27(32)6)17-18-40(34)33-28(7)21-25(4)22-29(33)8/h13-14,17-23H,9-12,15-16H2,1-8H3/q+1.
What are the key properties of 5-[[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]diazenyl]-N,N-dibutylpyridin-2-amine?
5-[[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]diazenyl]-N,N-dibutylpyridin-2-amine has a molecular weight of 537.78 g/mol, XLogP of 8.82, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]diazenyl]-N,N-dibutylpyridin-2-amine is sourced from PubChem (CID 58798097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).