trimethyl-[2-[[2,4,6-triethyl-3,5-bis[2-(trimethylazaniumyl)ethyliminomethyl]phenyl]methylideneamino]ethyl]azanium trichloride

C30H57Cl3N6 — CID 46900025

IUPACtrimethyl-[2-[[2,4,6-triethyl-3,5-bis[2-(trimethylazaniumyl)ethyliminomethyl]phenyl]methylideneamino]ethyl]azanium trichloride
SMILESCCc1c(/C=N/CC[N+](C)(C)C)c(CC)c(/C=N/CC[N+](C)(C)C)c(CC)c1/C=N/CC[N+](C)(C)C.[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C30H57N6.3ClH/c1-13-25-28(22-31-16-19-34(4,5)6)26(14-2)30(24-33-18-21-36(10,11)12)27(15-3)29(25)23-32-17-20-35(7,8)9;;;/h22-24H,13-21H2,1-12H3;3*1H/q+3;;;/p-3/b31-22+,32-23+,33-24+;;;
InChIKeyIKBUMPMHVMMKTQ-OPHOIPAUSA-K
MW608.19 g/mol
LogP-5.24
Rot. Bonds15

About trimethyl-[2-[[2,4,6-triethyl-3,5-bis[2-(trimethylazaniumyl)ethyliminomethyl]phenyl]methylideneamino]ethyl]azanium trichloride

trimethyl-[2-[[2,4,6-triethyl-3,5-bis[2-(trimethylazaniumyl)ethyliminomethyl]phenyl]methylideneamino]ethyl]azanium trichloride (PubChem CID 46900025) has the molecular formula C30H57Cl3N6 and a molecular weight of 608.19 g/mol. Its IUPAC name is trimethyl-[2-[[2,4,6-triethyl-3,5-bis[2-(trimethylazaniumyl)ethyliminomethyl]phenyl]methylideneamino]ethyl]azanium trichloride.

Molecular Properties

Compound Nametrimethyl-[2-[[2,4,6-triethyl-3,5-bis[2-(trimethylazaniumyl)ethyliminomethyl]phenyl]methylideneamino]ethyl]azanium trichloride
PubChem CID46900025
Molecular FormulaC30H57Cl3N6
Molecular Weight608.19 g/mol
Exact Mass606.37
IUPAC Nametrimethyl-[2-[[2,4,6-triethyl-3,5-bis[2-(trimethylazaniumyl)ethyliminomethyl]phenyl]methylideneamino]ethyl]azanium trichloride
SMILESCCc1c(/C=N/CC[N+](C)(C)C)c(CC)c(/C=N/CC[N+](C)(C)C)c(CC)c1/C=N/CC[N+](C)(C)C.[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C30H57N6.3ClH/c1-13-25-28(22-31-16-19-34(4,5)6)26(14-2)30(24-33-18-21-36(10,11)12)27(15-3)29(25)23-32-17-20-35(7,8)9;;;/h22-24H,13-21H2,1-12H3;3*1H/q+3;;;/p-3/b31-22+,32-23+,33-24+;;;
InChIKeyIKBUMPMHVMMKTQ-OPHOIPAUSA-K
XLogP-5.24
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.19
LogP ≤ 5-5.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze trimethyl-[2-[[2,4,6-triethyl-3,5-bis[2-(trimethylazaniumyl)ethyliminomethyl]phenyl]methylideneamino]ethyl]azanium trichloride 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 trimethyl-[2-[[2,4,6-triethyl-3,5-bis[2-(trimethylazaniumyl)ethyliminomethyl]phenyl]methylideneamino]ethyl]azanium trichloride?
The IUPAC name of trimethyl-[2-[[2,4,6-triethyl-3,5-bis[2-(trimethylazaniumyl)ethyliminomethyl]phenyl]methylideneamino]ethyl]azanium trichloride (CID 46900025) is trimethyl-[2-[[2,4,6-triethyl-3,5-bis[2-(trimethylazaniumyl)ethyliminomethyl]phenyl]methylideneamino]ethyl]azanium trichloride.
What is the SMILES notation for trimethyl-[2-[[2,4,6-triethyl-3,5-bis[2-(trimethylazaniumyl)ethyliminomethyl]phenyl]methylideneamino]ethyl]azanium trichloride?
The canonical SMILES for trimethyl-[2-[[2,4,6-triethyl-3,5-bis[2-(trimethylazaniumyl)ethyliminomethyl]phenyl]methylideneamino]ethyl]azanium trichloride is CCc1c(/C=N/CC[N+](C)(C)C)c(CC)c(/C=N/CC[N+](C)(C)C)c(CC)c1/C=N/CC[N+](C)(C)C.[Cl-].[Cl-].[Cl-].
What is the InChIKey of trimethyl-[2-[[2,4,6-triethyl-3,5-bis[2-(trimethylazaniumyl)ethyliminomethyl]phenyl]methylideneamino]ethyl]azanium trichloride?
The InChIKey is IKBUMPMHVMMKTQ-OPHOIPAUSA-K. The full InChI is InChI=1S/C30H57N6.3ClH/c1-13-25-28(22-31-16-19-34(4,5)6)26(14-2)30(24-33-18-21-36(10,11)12)27(15-3)29(25)23-32-17-20-35(7,8)9;;;/h22-24H,13-21H2,1-12H3;3*1H/q+3;;;/p-3/b31-22+,32-23+,33-24+;;;.
What are the key properties of trimethyl-[2-[[2,4,6-triethyl-3,5-bis[2-(trimethylazaniumyl)ethyliminomethyl]phenyl]methylideneamino]ethyl]azanium trichloride?
trimethyl-[2-[[2,4,6-triethyl-3,5-bis[2-(trimethylazaniumyl)ethyliminomethyl]phenyl]methylideneamino]ethyl]azanium trichloride has a molecular weight of 608.19 g/mol, XLogP of -5.24, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[[2,4,6-triethyl-3,5-bis[2-(trimethylazaniumyl)ethyliminomethyl]phenyl]methylideneamino]ethyl]azanium trichloride is sourced from PubChem (CID 46900025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).