2-[2-[(N-(8-amino-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)anilino)methyl]cyclopropyl]-5-N-methyl-5-N-[3-(4-methylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-10-ium-5,8-diamine

C42H37N12+ — CID 156800242

IUPAC2-[2-[(N-(8-amino-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)anilino)methyl]cyclopropyl]-5-N-methyl-5-N-[3-(4-methylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-10-ium-5,8-diamine
SMILESCc1ccc(-c2cccc(N(C)c3nc4nn(C5CC5CN(c5ccccc5)c5nc6nncn6c6cc(N)ccc56)c[n+]4c4cc(N)ccc34)c2)cc1
InChIInChI=1S/C42H37N12/c1-26-11-13-27(14-12-26)28-7-6-10-33(19-28)50(2)39-34-17-15-31(44)22-38(34)53-25-54(49-42(53)46-39)36-20-29(36)23-51(32-8-4-3-5-9-32)40-35-18-16-30(43)21-37(35)52-24-45-48-41(52)47-40/h3-19,21-22,24-25,29,36H,20,23,43-44H2,1-2H3/q+1
InChIKeyUGJLMNHIWMWXJK-UHFFFAOYSA-N
MW709.84 g/mol
LogP7.07
Rot. Bonds8

About 2-[2-[(N-(8-amino-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)anilino)methyl]cyclopropyl]-5-N-methyl-5-N-[3-(4-methylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-10-ium-5,8-diamine

2-[2-[(N-(8-amino-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)anilino)methyl]cyclopropyl]-5-N-methyl-5-N-[3-(4-methylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-10-ium-5,8-diamine (PubChem CID 156800242) has the molecular formula C42H37N12+ and a molecular weight of 709.84 g/mol. Its IUPAC name is 2-[2-[(N-(8-amino-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)anilino)methyl]cyclopropyl]-5-N-methyl-5-N-[3-(4-methylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-10-ium-5,8-diamine.

Molecular Properties

Compound Name2-[2-[(N-(8-amino-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)anilino)methyl]cyclopropyl]-5-N-methyl-5-N-[3-(4-methylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-10-ium-5,8-diamine
PubChem CID156800242
Molecular FormulaC42H37N12+
Molecular Weight709.84 g/mol
Exact Mass709.33
IUPAC Name2-[2-[(N-(8-amino-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)anilino)methyl]cyclopropyl]-5-N-methyl-5-N-[3-(4-methylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-10-ium-5,8-diamine
SMILESCc1ccc(-c2cccc(N(C)c3nc4nn(C5CC5CN(c5ccccc5)c5nc6nncn6c6cc(N)ccc56)c[n+]4c4cc(N)ccc34)c2)cc1
InChIInChI=1S/C42H37N12/c1-26-11-13-27(14-12-26)28-7-6-10-33(19-28)50(2)39-34-17-15-31(44)22-38(34)53-25-54(49-42(53)46-39)36-20-29(36)23-51(32-8-4-3-5-9-32)40-35-18-16-30(43)21-37(35)52-24-45-48-41(52)47-40/h3-19,21-22,24-25,29,36H,20,23,43-44H2,1-2H3/q+1
InChIKeyUGJLMNHIWMWXJK-UHFFFAOYSA-N
XLogP7.07
TPSA136.41 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500709.84
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[2-[(N-(8-amino-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)anilino)methyl]cyclopropyl]-5-N-methyl-5-N-[3-(4-methylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-10-ium-5,8-diamine with MolForge

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Related Compounds

Pyrazolo[3,4-d]pyrimidine 16
CID 6539967
1-isopropyl-3-(2-methylquinolin-7-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905219
7-[3-(4-Methylpiperazin-1-yl)cyclobutyl]-5-(2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-4-amine
CID 53325637
N'-[7-[2-[5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]ethyl]-2-ethylquinolin-4-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 156304094
US11845723, Example 216
CID 156536573
US11845723, Example 217
CID 156536649
US11845723, Example 517
CID 156536707
US11845723, Example 163
CID 156536732
US11845723, Example 518
CID 156536774
US11845723, Example 520
CID 156536777
US11845723, Example 462
CID 156536845
US11845723, Example 516
CID 156537400

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(N-(8-amino-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)anilino)methyl]cyclopropyl]-5-N-methyl-5-N-[3-(4-methylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-10-ium-5,8-diamine?
The IUPAC name of 2-[2-[(N-(8-amino-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)anilino)methyl]cyclopropyl]-5-N-methyl-5-N-[3-(4-methylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-10-ium-5,8-diamine (CID 156800242) is 2-[2-[(N-(8-amino-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)anilino)methyl]cyclopropyl]-5-N-methyl-5-N-[3-(4-methylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-10-ium-5,8-diamine.
What is the SMILES notation for 2-[2-[(N-(8-amino-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)anilino)methyl]cyclopropyl]-5-N-methyl-5-N-[3-(4-methylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-10-ium-5,8-diamine?
The canonical SMILES for 2-[2-[(N-(8-amino-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)anilino)methyl]cyclopropyl]-5-N-methyl-5-N-[3-(4-methylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-10-ium-5,8-diamine is Cc1ccc(-c2cccc(N(C)c3nc4nn(C5CC5CN(c5ccccc5)c5nc6nncn6c6cc(N)ccc56)c[n+]4c4cc(N)ccc34)c2)cc1.
What is the InChIKey of 2-[2-[(N-(8-amino-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)anilino)methyl]cyclopropyl]-5-N-methyl-5-N-[3-(4-methylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-10-ium-5,8-diamine?
The InChIKey is UGJLMNHIWMWXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37N12/c1-26-11-13-27(14-12-26)28-7-6-10-33(19-28)50(2)39-34-17-15-31(44)22-38(34)53-25-54(49-42(53)46-39)36-20-29(36)23-51(32-8-4-3-5-9-32)40-35-18-16-30(43)21-37(35)52-24-45-48-41(52)47-40/h3-19,21-22,24-25,29,36H,20,23,43-44H2,1-2H3/q+1.
What are the key properties of 2-[2-[(N-(8-amino-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)anilino)methyl]cyclopropyl]-5-N-methyl-5-N-[3-(4-methylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-10-ium-5,8-diamine?
2-[2-[(N-(8-amino-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)anilino)methyl]cyclopropyl]-5-N-methyl-5-N-[3-(4-methylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-10-ium-5,8-diamine has a molecular weight of 709.84 g/mol, XLogP of 7.07, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(N-(8-amino-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)anilino)methyl]cyclopropyl]-5-N-methyl-5-N-[3-(4-methylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-10-ium-5,8-diamine is sourced from PubChem (CID 156800242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).