bis(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);hexachloride

C80H90Cl8N34 — CID 140772057

IUPACbis(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);hexachloride
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.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-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/2C40H45ClN17.6ClH/c2*1-50-22-23-51(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;;;;;;/h2*10-27H,1-9H3;6*1H/q2*+3;;;;;;/p-6
InChIKeyKNWJGUNLQXNWSB-UHFFFAOYSA-H
MW1811.46 g/mol
LogP-1.64
Rot. Bonds24

About bis(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);hexachloride

bis(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);hexachloride (PubChem CID 140772057) has the molecular formula C80H90Cl8N34 and a molecular weight of 1811.46 g/mol. Its IUPAC name is bis(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);hexachloride.

Molecular Properties

Compound Namebis(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);hexachloride
PubChem CID140772057
Molecular FormulaC80H90Cl8N34
Molecular Weight1811.46 g/mol
Exact Mass1806.56
IUPAC Namebis(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);hexachloride
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.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-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/2C40H45ClN17.6ClH/c2*1-50-22-23-51(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;;;;;;/h2*10-27H,1-9H3;6*1H/q2*+3;;;;;;/p-6
InChIKeyKNWJGUNLQXNWSB-UHFFFAOYSA-H
XLogP-1.64
TPSA272.18 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds24
Heavy Atoms122
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001811.46
LogP ≤ 5-1.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

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 bis(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);hexachloride?
The IUPAC name of bis(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);hexachloride (CID 140772057) is bis(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);hexachloride.
What is the SMILES notation for bis(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);hexachloride?
The canonical SMILES for bis(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);hexachloride 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.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-].[Cl-].[Cl-].[Cl-].
What is the InChIKey of bis(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);hexachloride?
The InChIKey is KNWJGUNLQXNWSB-UHFFFAOYSA-H. The full InChI is InChI=1S/2C40H45ClN17.6ClH/c2*1-50-22-23-51(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;;;;;;/h2*10-27H,1-9H3;6*1H/q2*+3;;;;;;/p-6.
What are the key properties of bis(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);hexachloride?
bis(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);hexachloride has a molecular weight of 1811.46 g/mol, XLogP of -1.64, 24 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for bis(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);hexachloride is sourced from PubChem (CID 140772057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).