[3-(azaniumylmethyl)-5-[[3,5-bis[[3,5-bis(azaniumylmethyl)-2,4,6-triethylanilino]methyl]-2,4,6-triethylphenyl]methylamino]-2,4,6-triethylphenyl]methylazanium

C57H99N9+6 — CID 100930355

IUPAC[3-(azaniumylmethyl)-5-[[3,5-bis[[3,5-bis(azaniumylmethyl)-2,4,6-triethylanilino]methyl]-2,4,6-triethylphenyl]methylamino]-2,4,6-triethylphenyl]methylazanium
SMILESCCc1c(CNc2c(CC)c(C[NH3+])c(CC)c(C[NH3+])c2CC)c(CC)c(CNc2c(CC)c(C[NH3+])c(CC)c(C[NH3+])c2CC)c(CC)c1CNc1c(CC)c(C[NH3+])c(CC)c(C[NH3+])c1CC
InChIInChI=1S/C57H93N9/c1-13-34-46(25-58)40(19-7)55(41(20-8)47(34)26-59)64-31-52-37(16-4)53(32-65-56-42(21-9)48(27-60)35(14-2)49(28-61)43(56)22-10)39(18-6)54(38(52)17-5)33-66-57-44(23-11)50(29-62)36(15-3)51(30-63)45(57)24-12/h64-66H,13-33,58-63H2,1-12H3/p+6
InChIKeyQQRRQKNXYHBHPD-UHFFFAOYSA-T
MW910.48 g/mol
LogP5.72
Rot. Bonds27

About [3-(azaniumylmethyl)-5-[[3,5-bis[[3,5-bis(azaniumylmethyl)-2,4,6-triethylanilino]methyl]-2,4,6-triethylphenyl]methylamino]-2,4,6-triethylphenyl]methylazanium

[3-(azaniumylmethyl)-5-[[3,5-bis[[3,5-bis(azaniumylmethyl)-2,4,6-triethylanilino]methyl]-2,4,6-triethylphenyl]methylamino]-2,4,6-triethylphenyl]methylazanium (PubChem CID 100930355) has the molecular formula C57H99N9+6 and a molecular weight of 910.48 g/mol. Its IUPAC name is [3-(azaniumylmethyl)-5-[[3,5-bis[[3,5-bis(azaniumylmethyl)-2,4,6-triethylanilino]methyl]-2,4,6-triethylphenyl]methylamino]-2,4,6-triethylphenyl]methylazanium.

Molecular Properties

Compound Name[3-(azaniumylmethyl)-5-[[3,5-bis[[3,5-bis(azaniumylmethyl)-2,4,6-triethylanilino]methyl]-2,4,6-triethylphenyl]methylamino]-2,4,6-triethylphenyl]methylazanium
PubChem CID100930355
Molecular FormulaC57H99N9+6
Molecular Weight910.48 g/mol
Exact Mass909.80
IUPAC Name[3-(azaniumylmethyl)-5-[[3,5-bis[[3,5-bis(azaniumylmethyl)-2,4,6-triethylanilino]methyl]-2,4,6-triethylphenyl]methylamino]-2,4,6-triethylphenyl]methylazanium
SMILESCCc1c(CNc2c(CC)c(C[NH3+])c(CC)c(C[NH3+])c2CC)c(CC)c(CNc2c(CC)c(C[NH3+])c(CC)c(C[NH3+])c2CC)c(CC)c1CNc1c(CC)c(C[NH3+])c(CC)c(C[NH3+])c1CC
InChIInChI=1S/C57H93N9/c1-13-34-46(25-58)40(19-7)55(41(20-8)47(34)26-59)64-31-52-37(16-4)53(32-65-56-42(21-9)48(27-60)35(14-2)49(28-61)43(56)22-10)39(18-6)54(38(52)17-5)33-66-57-44(23-11)50(29-62)36(15-3)51(30-63)45(57)24-12/h64-66H,13-33,58-63H2,1-12H3/p+6
InChIKeyQQRRQKNXYHBHPD-UHFFFAOYSA-T
XLogP5.72
TPSA201.93 Ų
H-Bond Donors9
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500910.48
LogP ≤ 55.72
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 103

Analyze [3-(azaniumylmethyl)-5-[[3,5-bis[[3,5-bis(azaniumylmethyl)-2,4,6-triethylanilino]methyl]-2,4,6-triethylphenyl]methylamino]-2,4,6-triethylphenyl]methylazanium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(azaniumylmethyl)-5-[[3,5-bis[[3,5-bis(azaniumylmethyl)-2,4,6-triethylanilino]methyl]-2,4,6-triethylphenyl]methylamino]-2,4,6-triethylphenyl]methylazanium?
The IUPAC name of [3-(azaniumylmethyl)-5-[[3,5-bis[[3,5-bis(azaniumylmethyl)-2,4,6-triethylanilino]methyl]-2,4,6-triethylphenyl]methylamino]-2,4,6-triethylphenyl]methylazanium (CID 100930355) is [3-(azaniumylmethyl)-5-[[3,5-bis[[3,5-bis(azaniumylmethyl)-2,4,6-triethylanilino]methyl]-2,4,6-triethylphenyl]methylamino]-2,4,6-triethylphenyl]methylazanium.
What is the SMILES notation for [3-(azaniumylmethyl)-5-[[3,5-bis[[3,5-bis(azaniumylmethyl)-2,4,6-triethylanilino]methyl]-2,4,6-triethylphenyl]methylamino]-2,4,6-triethylphenyl]methylazanium?
The canonical SMILES for [3-(azaniumylmethyl)-5-[[3,5-bis[[3,5-bis(azaniumylmethyl)-2,4,6-triethylanilino]methyl]-2,4,6-triethylphenyl]methylamino]-2,4,6-triethylphenyl]methylazanium is CCc1c(CNc2c(CC)c(C[NH3+])c(CC)c(C[NH3+])c2CC)c(CC)c(CNc2c(CC)c(C[NH3+])c(CC)c(C[NH3+])c2CC)c(CC)c1CNc1c(CC)c(C[NH3+])c(CC)c(C[NH3+])c1CC.
What is the InChIKey of [3-(azaniumylmethyl)-5-[[3,5-bis[[3,5-bis(azaniumylmethyl)-2,4,6-triethylanilino]methyl]-2,4,6-triethylphenyl]methylamino]-2,4,6-triethylphenyl]methylazanium?
The InChIKey is QQRRQKNXYHBHPD-UHFFFAOYSA-T. The full InChI is InChI=1S/C57H93N9/c1-13-34-46(25-58)40(19-7)55(41(20-8)47(34)26-59)64-31-52-37(16-4)53(32-65-56-42(21-9)48(27-60)35(14-2)49(28-61)43(56)22-10)39(18-6)54(38(52)17-5)33-66-57-44(23-11)50(29-62)36(15-3)51(30-63)45(57)24-12/h64-66H,13-33,58-63H2,1-12H3/p+6.
What are the key properties of [3-(azaniumylmethyl)-5-[[3,5-bis[[3,5-bis(azaniumylmethyl)-2,4,6-triethylanilino]methyl]-2,4,6-triethylphenyl]methylamino]-2,4,6-triethylphenyl]methylazanium?
[3-(azaniumylmethyl)-5-[[3,5-bis[[3,5-bis(azaniumylmethyl)-2,4,6-triethylanilino]methyl]-2,4,6-triethylphenyl]methylamino]-2,4,6-triethylphenyl]methylazanium has a molecular weight of 910.48 g/mol, XLogP of 5.72, 27 rotatable bonds, 9 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(azaniumylmethyl)-5-[[3,5-bis[[3,5-bis(azaniumylmethyl)-2,4,6-triethylanilino]methyl]-2,4,6-triethylphenyl]methylamino]-2,4,6-triethylphenyl]methylazanium is sourced from PubChem (CID 100930355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).