5-chloro-2-N,4-N,6-N-tris[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-2-N,4-N,6-N-trimethylpyrimidine-2,4,6-triamine trichloride

C40H45Cl4N17 — CID 21099892

IUPAC5-chloro-2-N,4-N,6-N-tris[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-2-N,4-N,6-N-trimethylpyrimidine-2,4,6-triamine trichloride
SMILESCN(c1ccc(/N=N/c2n(C)cc[n+]2C)cc1)c1nc(N(C)c2ccc(/N=N/c3n(C)cc[n+]3C)cc2)c(Cl)c(N(C)c2ccc(/N=N/c3n(C)cc[n+]3C)cc2)n1.[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C40H45ClN17.3ClH/c1-50-22-23-51(2)38(50)47-44-28-10-16-31(17-11-28)56(7)35-34(41)36(57(8)32-18-12-29(13-19-32)45-48-39-52(3)24-25-53(39)4)43-37(42-35)58(9)33-20-14-30(15-21-33)46-49-40-54(5)26-27-55(40)6;;;/h10-27H,1-9H3;3*1H/q+3;;;/p-3
InChIKeyYYGLUGYYGMSRDT-UHFFFAOYSA-K
MW905.73 g/mol
LogP-0.82
Rot. Bonds12

About 5-chloro-2-N,4-N,6-N-tris[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-2-N,4-N,6-N-trimethylpyrimidine-2,4,6-triamine trichloride

5-chloro-2-N,4-N,6-N-tris[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-2-N,4-N,6-N-trimethylpyrimidine-2,4,6-triamine trichloride (PubChem CID 21099892) has the molecular formula C40H45Cl4N17 and a molecular weight of 905.73 g/mol. Its IUPAC name is 5-chloro-2-N,4-N,6-N-tris[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-2-N,4-N,6-N-trimethylpyrimidine-2,4,6-triamine trichloride.

Molecular Properties

Compound Name5-chloro-2-N,4-N,6-N-tris[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-2-N,4-N,6-N-trimethylpyrimidine-2,4,6-triamine trichloride
PubChem CID21099892
Molecular FormulaC40H45Cl4N17
Molecular Weight905.73 g/mol
Exact Mass903.28
IUPAC Name5-chloro-2-N,4-N,6-N-tris[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-2-N,4-N,6-N-trimethylpyrimidine-2,4,6-triamine trichloride
SMILESCN(c1ccc(/N=N/c2n(C)cc[n+]2C)cc1)c1nc(N(C)c2ccc(/N=N/c3n(C)cc[n+]3C)cc2)c(Cl)c(N(C)c2ccc(/N=N/c3n(C)cc[n+]3C)cc2)n1.[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C40H45ClN17.3ClH/c1-50-22-23-51(2)38(50)47-44-28-10-16-31(17-11-28)56(7)35-34(41)36(57(8)32-18-12-29(13-19-32)45-48-39-52(3)24-25-53(39)4)43-37(42-35)58(9)33-20-14-30(15-21-33)46-49-40-54(5)26-27-55(40)6;;;/h10-27H,1-9H3;3*1H/q+3;;;/p-3
InChIKeyYYGLUGYYGMSRDT-UHFFFAOYSA-K
XLogP-0.82
TPSA136.09 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.73
LogP ≤ 5-0.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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-chloro-2-N,4-N,6-N-tris[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-2-N,4-N,6-N-trimethylpyrimidine-2,4,6-triamine trichloride?
The IUPAC name of 5-chloro-2-N,4-N,6-N-tris[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-2-N,4-N,6-N-trimethylpyrimidine-2,4,6-triamine trichloride (CID 21099892) is 5-chloro-2-N,4-N,6-N-tris[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-2-N,4-N,6-N-trimethylpyrimidine-2,4,6-triamine trichloride.
What is the SMILES notation for 5-chloro-2-N,4-N,6-N-tris[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-2-N,4-N,6-N-trimethylpyrimidine-2,4,6-triamine trichloride?
The canonical SMILES for 5-chloro-2-N,4-N,6-N-tris[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-2-N,4-N,6-N-trimethylpyrimidine-2,4,6-triamine trichloride is CN(c1ccc(/N=N/c2n(C)cc[n+]2C)cc1)c1nc(N(C)c2ccc(/N=N/c3n(C)cc[n+]3C)cc2)c(Cl)c(N(C)c2ccc(/N=N/c3n(C)cc[n+]3C)cc2)n1.[Cl-].[Cl-].[Cl-].
What is the InChIKey of 5-chloro-2-N,4-N,6-N-tris[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-2-N,4-N,6-N-trimethylpyrimidine-2,4,6-triamine trichloride?
The InChIKey is YYGLUGYYGMSRDT-UHFFFAOYSA-K. The full InChI is InChI=1S/C40H45ClN17.3ClH/c1-50-22-23-51(2)38(50)47-44-28-10-16-31(17-11-28)56(7)35-34(41)36(57(8)32-18-12-29(13-19-32)45-48-39-52(3)24-25-53(39)4)43-37(42-35)58(9)33-20-14-30(15-21-33)46-49-40-54(5)26-27-55(40)6;;;/h10-27H,1-9H3;3*1H/q+3;;;/p-3.
What are the key properties of 5-chloro-2-N,4-N,6-N-tris[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-2-N,4-N,6-N-trimethylpyrimidine-2,4,6-triamine trichloride?
5-chloro-2-N,4-N,6-N-tris[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-2-N,4-N,6-N-trimethylpyrimidine-2,4,6-triamine trichloride has a molecular weight of 905.73 g/mol, XLogP of -0.82, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N,4-N,6-N-tris[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-2-N,4-N,6-N-trimethylpyrimidine-2,4,6-triamine trichloride is sourced from PubChem (CID 21099892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).