[5-[(dimethylamino)methyl]-2-methyl-3-(methylaminomethyl)phenyl]methyl-trimethylazanium

C16H30N3+ — CID 89473038

IUPAC[5-[(dimethylamino)methyl]-2-methyl-3-(methylaminomethyl)phenyl]methyl-trimethylazanium
SMILESCNCc1cc(CN(C)C)cc(C[N+](C)(C)C)c1C
InChIInChI=1S/C16H30N3/c1-13-15(10-17-2)8-14(11-18(3)4)9-16(13)12-19(5,6)7/h8-9,17H,10-12H2,1-7H3/q+1
InChIKeyRYZOJABVCMKEQV-UHFFFAOYSA-N
MW264.44 g/mol
LogP1.98
Rot. Bonds6

About [5-[(dimethylamino)methyl]-2-methyl-3-(methylaminomethyl)phenyl]methyl-trimethylazanium

[5-[(dimethylamino)methyl]-2-methyl-3-(methylaminomethyl)phenyl]methyl-trimethylazanium (PubChem CID 89473038) has the molecular formula C16H30N3+ and a molecular weight of 264.44 g/mol. Its IUPAC name is [5-[(dimethylamino)methyl]-2-methyl-3-(methylaminomethyl)phenyl]methyl-trimethylazanium.

Molecular Properties

Compound Name[5-[(dimethylamino)methyl]-2-methyl-3-(methylaminomethyl)phenyl]methyl-trimethylazanium
PubChem CID89473038
Molecular FormulaC16H30N3+
Molecular Weight264.44 g/mol
Exact Mass264.24
IUPAC Name[5-[(dimethylamino)methyl]-2-methyl-3-(methylaminomethyl)phenyl]methyl-trimethylazanium
SMILESCNCc1cc(CN(C)C)cc(C[N+](C)(C)C)c1C
InChIInChI=1S/C16H30N3/c1-13-15(10-17-2)8-14(11-18(3)4)9-16(13)12-19(5,6)7/h8-9,17H,10-12H2,1-7H3/q+1
InChIKeyRYZOJABVCMKEQV-UHFFFAOYSA-N
XLogP1.98
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.44
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 [5-[(dimethylamino)methyl]-2-methyl-3-(methylaminomethyl)phenyl]methyl-trimethylazanium?
The IUPAC name of [5-[(dimethylamino)methyl]-2-methyl-3-(methylaminomethyl)phenyl]methyl-trimethylazanium (CID 89473038) is [5-[(dimethylamino)methyl]-2-methyl-3-(methylaminomethyl)phenyl]methyl-trimethylazanium.
What is the SMILES notation for [5-[(dimethylamino)methyl]-2-methyl-3-(methylaminomethyl)phenyl]methyl-trimethylazanium?
The canonical SMILES for [5-[(dimethylamino)methyl]-2-methyl-3-(methylaminomethyl)phenyl]methyl-trimethylazanium is CNCc1cc(CN(C)C)cc(C[N+](C)(C)C)c1C.
What is the InChIKey of [5-[(dimethylamino)methyl]-2-methyl-3-(methylaminomethyl)phenyl]methyl-trimethylazanium?
The InChIKey is RYZOJABVCMKEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N3/c1-13-15(10-17-2)8-14(11-18(3)4)9-16(13)12-19(5,6)7/h8-9,17H,10-12H2,1-7H3/q+1.
What are the key properties of [5-[(dimethylamino)methyl]-2-methyl-3-(methylaminomethyl)phenyl]methyl-trimethylazanium?
[5-[(dimethylamino)methyl]-2-methyl-3-(methylaminomethyl)phenyl]methyl-trimethylazanium has a molecular weight of 264.44 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(dimethylamino)methyl]-2-methyl-3-(methylaminomethyl)phenyl]methyl-trimethylazanium is sourced from PubChem (CID 89473038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).