trimethyl-[[4-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium dichloride

C14H26Cl2N2 — CID 14359485

IUPACtrimethyl-[[4-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium dichloride
SMILESC[N+](C)(C)Cc1ccc(C[N+](C)(C)C)cc1.[Cl-].[Cl-]
InChIInChI=1S/C14H26N2.2ClH/c1-15(2,3)11-13-7-9-14(10-8-13)12-16(4,5)6;;/h7-10H,11-12H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyWRYFSAOXEZCXSD-UHFFFAOYSA-L
MW293.28 g/mol
LogP-3.89
Rot. Bonds4

About trimethyl-[[4-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium dichloride

trimethyl-[[4-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium dichloride (PubChem CID 14359485) has the molecular formula C14H26Cl2N2 and a molecular weight of 293.28 g/mol. Its IUPAC name is trimethyl-[[4-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium dichloride.

Molecular Properties

Compound Nametrimethyl-[[4-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium dichloride
PubChem CID14359485
Molecular FormulaC14H26Cl2N2
Molecular Weight293.28 g/mol
Exact Mass292.15
IUPAC Nametrimethyl-[[4-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium dichloride
SMILESC[N+](C)(C)Cc1ccc(C[N+](C)(C)C)cc1.[Cl-].[Cl-]
InChIInChI=1S/C14H26N2.2ClH/c1-15(2,3)11-13-7-9-14(10-8-13)12-16(4,5)6;;/h7-10H,11-12H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyWRYFSAOXEZCXSD-UHFFFAOYSA-L
XLogP-3.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 5-3.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[[4-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium dichloride?
The IUPAC name of trimethyl-[[4-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium dichloride (CID 14359485) is trimethyl-[[4-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium dichloride.
What is the SMILES notation for trimethyl-[[4-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium dichloride?
The canonical SMILES for trimethyl-[[4-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium dichloride is C[N+](C)(C)Cc1ccc(C[N+](C)(C)C)cc1.[Cl-].[Cl-].
What is the InChIKey of trimethyl-[[4-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium dichloride?
The InChIKey is WRYFSAOXEZCXSD-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H26N2.2ClH/c1-15(2,3)11-13-7-9-14(10-8-13)12-16(4,5)6;;/h7-10H,11-12H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of trimethyl-[[4-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium dichloride?
trimethyl-[[4-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium dichloride has a molecular weight of 293.28 g/mol, XLogP of -3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[[4-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium dichloride is sourced from PubChem (CID 14359485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).