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

C46H35Cl2N12+ — CID 156800795

IUPAC8-chloro-2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-(5-cyclopropyl-3-pyridinyl)phenyl]-N-methyl-N-[3-(5-methyl-3-pyridinyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-5-amine
SMILESCc1cncc(-c2cccc(N(C)c3nc4n[n+](-c5cc(-c6cncc(C7CC7)c6)cc(N(C)c6nc7nncn7c7cc(Cl)ccc67)c5)cn4c4cc(Cl)ccc34)c2)c1
InChIInChI=1S/C46H35Cl2N12/c1-27-13-31(22-49-21-27)29-5-4-6-36(15-29)56(2)44-40-12-10-35(48)19-42(40)59-26-60(55-46(59)53-44)38-17-30(33-14-32(23-50-24-33)28-7-8-28)16-37(20-38)57(3)43-39-11-9-34(47)18-41(39)58-25-51-54-45(58)52-43/h4-6,9-26,28H,7-8H2,1-3H3/q+1
InChIKeyGDDOGQNZBKWEHF-UHFFFAOYSA-N
MW826.78 g/mol
LogP9.90
Rot. Bonds8

About 8-chloro-2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-(5-cyclopropyl-3-pyridinyl)phenyl]-N-methyl-N-[3-(5-methyl-3-pyridinyl)phenyl]-[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-(5-cyclopropyl-3-pyridinyl)phenyl]-N-methyl-N-[3-(5-methyl-3-pyridinyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-5-amine (PubChem CID 156800795) has the molecular formula C46H35Cl2N12+ and a molecular weight of 826.78 g/mol. Its IUPAC name is 8-chloro-2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-(5-cyclopropyl-3-pyridinyl)phenyl]-N-methyl-N-[3-(5-methyl-3-pyridinyl)phenyl]-[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-(5-cyclopropyl-3-pyridinyl)phenyl]-N-methyl-N-[3-(5-methyl-3-pyridinyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-5-amine
PubChem CID156800795
Molecular FormulaC46H35Cl2N12+
Molecular Weight826.78 g/mol
Exact Mass825.25
IUPAC Name8-chloro-2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-(5-cyclopropyl-3-pyridinyl)phenyl]-N-methyl-N-[3-(5-methyl-3-pyridinyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-5-amine
SMILESCc1cncc(-c2cccc(N(C)c3nc4n[n+](-c5cc(-c6cncc(C7CC7)c6)cc(N(C)c6nc7nncn7c7cc(Cl)ccc67)c5)cn4c4cc(Cl)ccc34)c2)c1
InChIInChI=1S/C46H35Cl2N12/c1-27-13-31(22-49-21-27)29-5-4-6-36(15-29)56(2)44-40-12-10-35(48)19-42(40)59-26-60(55-46(59)53-44)38-17-30(33-14-32(23-50-24-33)28-7-8-28)16-37(20-38)57(3)43-39-11-9-34(47)18-41(39)58-25-51-54-45(58)52-43/h4-6,9-26,28H,7-8H2,1-3H3/q+1
InChIKeyGDDOGQNZBKWEHF-UHFFFAOYSA-N
XLogP9.90
TPSA109.41 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.78
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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-(5-cyclopropyl-3-pyridinyl)phenyl]-N-methyl-N-[3-(5-methyl-3-pyridinyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US11845723, Example 438
CID 156536223
US11845723, Example 286
CID 156536482
US11845723, Example 439
CID 156536769
US11845723, Example 455
CID 156536869
US11845723, Example 541
CID 156536904
US11845723, Example 268
CID 156536909
US11845723, Example 410
CID 156537092
US11845723, Example 399
CID 156537123
US11845723, Example 629
CID 156537789
US11845723, Example 446
CID 156538016
US11845723, Example 393
CID 156556872
US11845723, Example 436
CID 156556910

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-(5-cyclopropyl-3-pyridinyl)phenyl]-N-methyl-N-[3-(5-methyl-3-pyridinyl)phenyl]-[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-(5-cyclopropyl-3-pyridinyl)phenyl]-N-methyl-N-[3-(5-methyl-3-pyridinyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-5-amine (CID 156800795) is 8-chloro-2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-(5-cyclopropyl-3-pyridinyl)phenyl]-N-methyl-N-[3-(5-methyl-3-pyridinyl)phenyl]-[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-(5-cyclopropyl-3-pyridinyl)phenyl]-N-methyl-N-[3-(5-methyl-3-pyridinyl)phenyl]-[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-(5-cyclopropyl-3-pyridinyl)phenyl]-N-methyl-N-[3-(5-methyl-3-pyridinyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-5-amine is Cc1cncc(-c2cccc(N(C)c3nc4n[n+](-c5cc(-c6cncc(C7CC7)c6)cc(N(C)c6nc7nncn7c7cc(Cl)ccc67)c5)cn4c4cc(Cl)ccc34)c2)c1.
What is the InChIKey of 8-chloro-2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-(5-cyclopropyl-3-pyridinyl)phenyl]-N-methyl-N-[3-(5-methyl-3-pyridinyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-5-amine?
The InChIKey is GDDOGQNZBKWEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H35Cl2N12/c1-27-13-31(22-49-21-27)29-5-4-6-36(15-29)56(2)44-40-12-10-35(48)19-42(40)59-26-60(55-46(59)53-44)38-17-30(33-14-32(23-50-24-33)28-7-8-28)16-37(20-38)57(3)43-39-11-9-34(47)18-41(39)58-25-51-54-45(58)52-43/h4-6,9-26,28H,7-8H2,1-3H3/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-(5-cyclopropyl-3-pyridinyl)phenyl]-N-methyl-N-[3-(5-methyl-3-pyridinyl)phenyl]-[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-(5-cyclopropyl-3-pyridinyl)phenyl]-N-methyl-N-[3-(5-methyl-3-pyridinyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-5-amine has a molecular weight of 826.78 g/mol, XLogP of 9.90, 8 rotatable bonds, 0 hydrogen bond donors, and 11 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-(5-cyclopropyl-3-pyridinyl)phenyl]-N-methyl-N-[3-(5-methyl-3-pyridinyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-5-amine is sourced from PubChem (CID 156800795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).