8-chloro-2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-(4-cyclopropylphenyl)phenyl]-N-[3-[4-(difluoromethyl)phenyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-5-amine

C48H35Cl2F2N10+ — CID 156800215

IUPAC8-chloro-2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-(4-cyclopropylphenyl)phenyl]-N-[3-[4-(difluoromethyl)phenyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-5-amine
SMILESCN(c1cc(-c2ccc(C3CC3)cc2)cc(-[n+]2cn3c(nc(N(C)c4cccc(-c5ccc(C(F)F)cc5)c4)c4ccc(Cl)cc43)n2)c1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C48H35Cl2F2N10/c1-58(37-5-3-4-33(20-37)30-12-14-32(15-13-30)44(51)52)46-41-19-17-36(50)24-43(41)61-27-62(57-48(61)55-46)39-22-34(31-10-8-29(9-11-31)28-6-7-28)21-38(25-39)59(2)45-40-18-16-35(49)23-42(40)60-26-53-56-47(60)54-45/h3-5,8-28,44H,6-7H2,1-2H3/q+1
InChIKeyVWSDEGYWPFJFDN-UHFFFAOYSA-N
MW860.78 g/mol
LogP11.74
Rot. Bonds9

About 8-chloro-2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-(4-cyclopropylphenyl)phenyl]-N-[3-[4-(difluoromethyl)phenyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-5-amine

8-chloro-2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-(4-cyclopropylphenyl)phenyl]-N-[3-[4-(difluoromethyl)phenyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-5-amine (PubChem CID 156800215) has the molecular formula C48H35Cl2F2N10+ and a molecular weight of 860.78 g/mol. Its IUPAC name is 8-chloro-2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-(4-cyclopropylphenyl)phenyl]-N-[3-[4-(difluoromethyl)phenyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-5-amine.

Molecular Properties

Compound Name8-chloro-2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-(4-cyclopropylphenyl)phenyl]-N-[3-[4-(difluoromethyl)phenyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-5-amine
PubChem CID156800215
Molecular FormulaC48H35Cl2F2N10+
Molecular Weight860.78 g/mol
Exact Mass859.24
IUPAC Name8-chloro-2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-(4-cyclopropylphenyl)phenyl]-N-[3-[4-(difluoromethyl)phenyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-5-amine
SMILESCN(c1cc(-c2ccc(C3CC3)cc2)cc(-[n+]2cn3c(nc(N(C)c4cccc(-c5ccc(C(F)F)cc5)c4)c4ccc(Cl)cc43)n2)c1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C48H35Cl2F2N10/c1-58(37-5-3-4-33(20-37)30-12-14-32(15-13-30)44(51)52)46-41-19-17-36(50)24-43(41)61-27-62(57-48(61)55-46)39-22-34(31-10-8-29(9-11-31)28-6-7-28)21-38(25-39)59(2)45-40-18-16-35(49)23-42(40)60-26-53-56-47(60)54-45/h3-5,8-28,44H,6-7H2,1-2H3/q+1
InChIKeyVWSDEGYWPFJFDN-UHFFFAOYSA-N
XLogP11.74
TPSA83.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.78
LogP ≤ 511.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 8-chloro-2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-(4-cyclopropylphenyl)phenyl]-N-[3-[4-(difluoromethyl)phenyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-5-amine with MolForge

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Related Compounds

US11845723, Example 523
CID 156557677
US11845723, Example 438
CID 156536223
US11845723, Example 766
CID 156536301
US11845723, Example 237
CID 156536344
US11845723, Example 272
CID 156536364
US11845723, Example 386
CID 156536411
US11845723, Example 286
CID 156536482
US11845723, Example 257
CID 156536676
US11845723, Example 432
CID 156536736
US11845723, Example 439
CID 156536769
US11845723, Example 455
CID 156536869
US11845723, Example 630
CID 156536898

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-(4-cyclopropylphenyl)phenyl]-N-[3-[4-(difluoromethyl)phenyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-5-amine?
The IUPAC name of 8-chloro-2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-(4-cyclopropylphenyl)phenyl]-N-[3-[4-(difluoromethyl)phenyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-5-amine (CID 156800215) is 8-chloro-2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-(4-cyclopropylphenyl)phenyl]-N-[3-[4-(difluoromethyl)phenyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-5-amine.
What is the SMILES notation for 8-chloro-2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-(4-cyclopropylphenyl)phenyl]-N-[3-[4-(difluoromethyl)phenyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-5-amine?
The canonical SMILES for 8-chloro-2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-(4-cyclopropylphenyl)phenyl]-N-[3-[4-(difluoromethyl)phenyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-5-amine is CN(c1cc(-c2ccc(C3CC3)cc2)cc(-[n+]2cn3c(nc(N(C)c4cccc(-c5ccc(C(F)F)cc5)c4)c4ccc(Cl)cc43)n2)c1)c1nc2nncn2c2cc(Cl)ccc12.
What is the InChIKey of 8-chloro-2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-(4-cyclopropylphenyl)phenyl]-N-[3-[4-(difluoromethyl)phenyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-5-amine?
The InChIKey is VWSDEGYWPFJFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H35Cl2F2N10/c1-58(37-5-3-4-33(20-37)30-12-14-32(15-13-30)44(51)52)46-41-19-17-36(50)24-43(41)61-27-62(57-48(61)55-46)39-22-34(31-10-8-29(9-11-31)28-6-7-28)21-38(25-39)59(2)45-40-18-16-35(49)23-42(40)60-26-53-56-47(60)54-45/h3-5,8-28,44H,6-7H2,1-2H3/q+1.
What are the key properties of 8-chloro-2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-(4-cyclopropylphenyl)phenyl]-N-[3-[4-(difluoromethyl)phenyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-5-amine?
8-chloro-2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-(4-cyclopropylphenyl)phenyl]-N-[3-[4-(difluoromethyl)phenyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-5-amine has a molecular weight of 860.78 g/mol, XLogP of 11.74, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-(4-cyclopropylphenyl)phenyl]-N-[3-[4-(difluoromethyl)phenyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-5-amine is sourced from PubChem (CID 156800215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).