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

C30H57N6+3 — CID 46900026

IUPACtrimethyl-[2-[[2,4,6-triethyl-3,5-bis[2-(trimethylazaniumyl)ethyliminomethyl]phenyl]methylideneamino]ethyl]azanium
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
InChIInChI=1S/C30H57N6/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/q+3/b31-22+,32-23+,33-24+
InChIKeyWRTVWKIVHGJBPP-IJIICWQTSA-N
MW501.83 g/mol
LogP3.75
Rot. Bonds15

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

trimethyl-[2-[[2,4,6-triethyl-3,5-bis[2-(trimethylazaniumyl)ethyliminomethyl]phenyl]methylideneamino]ethyl]azanium (PubChem CID 46900026) has the molecular formula C30H57N6+3 and a molecular weight of 501.83 g/mol. Its IUPAC name is trimethyl-[2-[[2,4,6-triethyl-3,5-bis[2-(trimethylazaniumyl)ethyliminomethyl]phenyl]methylideneamino]ethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-[[2,4,6-triethyl-3,5-bis[2-(trimethylazaniumyl)ethyliminomethyl]phenyl]methylideneamino]ethyl]azanium
PubChem CID46900026
Molecular FormulaC30H57N6+3
Molecular Weight501.83 g/mol
Exact Mass501.46
IUPAC Nametrimethyl-[2-[[2,4,6-triethyl-3,5-bis[2-(trimethylazaniumyl)ethyliminomethyl]phenyl]methylideneamino]ethyl]azanium
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
InChIInChI=1S/C30H57N6/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/q+3/b31-22+,32-23+,33-24+
InChIKeyWRTVWKIVHGJBPP-IJIICWQTSA-N
XLogP3.75
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.83
LogP ≤ 53.75
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'}

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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?
The IUPAC name of trimethyl-[2-[[2,4,6-triethyl-3,5-bis[2-(trimethylazaniumyl)ethyliminomethyl]phenyl]methylideneamino]ethyl]azanium (CID 46900026) is trimethyl-[2-[[2,4,6-triethyl-3,5-bis[2-(trimethylazaniumyl)ethyliminomethyl]phenyl]methylideneamino]ethyl]azanium.
What is the SMILES notation for trimethyl-[2-[[2,4,6-triethyl-3,5-bis[2-(trimethylazaniumyl)ethyliminomethyl]phenyl]methylideneamino]ethyl]azanium?
The canonical SMILES for trimethyl-[2-[[2,4,6-triethyl-3,5-bis[2-(trimethylazaniumyl)ethyliminomethyl]phenyl]methylideneamino]ethyl]azanium 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.
What is the InChIKey of trimethyl-[2-[[2,4,6-triethyl-3,5-bis[2-(trimethylazaniumyl)ethyliminomethyl]phenyl]methylideneamino]ethyl]azanium?
The InChIKey is WRTVWKIVHGJBPP-IJIICWQTSA-N. The full InChI is InChI=1S/C30H57N6/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/q+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?
trimethyl-[2-[[2,4,6-triethyl-3,5-bis[2-(trimethylazaniumyl)ethyliminomethyl]phenyl]methylideneamino]ethyl]azanium has a molecular weight of 501.83 g/mol, XLogP of 3.75, 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 is sourced from PubChem (CID 46900026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).