2-(4,6-diamino-6-methylcyclohexen-1-yl)oxyethyl-trimethylazanium

C12H26N3O+ — CID 123530293

IUPAC2-(4,6-diamino-6-methylcyclohexen-1-yl)oxyethyl-trimethylazanium
SMILESCC1(N)CC(N)CC=C1OCC[N+](C)(C)C
InChIInChI=1S/C12H26N3O/c1-12(14)9-10(13)5-6-11(12)16-8-7-15(2,3)4/h6,10H,5,7-9,13-14H2,1-4H3/q+1
InChIKeyFPRKSPXWASUAIC-UHFFFAOYSA-N
MW228.36 g/mol
LogP0.43
Rot. Bonds4

About 2-(4,6-diamino-6-methylcyclohexen-1-yl)oxyethyl-trimethylazanium

2-(4,6-diamino-6-methylcyclohexen-1-yl)oxyethyl-trimethylazanium (PubChem CID 123530293) has the molecular formula C12H26N3O+ and a molecular weight of 228.36 g/mol. Its IUPAC name is 2-(4,6-diamino-6-methylcyclohexen-1-yl)oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-(4,6-diamino-6-methylcyclohexen-1-yl)oxyethyl-trimethylazanium
PubChem CID123530293
Molecular FormulaC12H26N3O+
Molecular Weight228.36 g/mol
Exact Mass228.21
IUPAC Name2-(4,6-diamino-6-methylcyclohexen-1-yl)oxyethyl-trimethylazanium
SMILESCC1(N)CC(N)CC=C1OCC[N+](C)(C)C
InChIInChI=1S/C12H26N3O/c1-12(14)9-10(13)5-6-11(12)16-8-7-15(2,3)4/h6,10H,5,7-9,13-14H2,1-4H3/q+1
InChIKeyFPRKSPXWASUAIC-UHFFFAOYSA-N
XLogP0.43
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-(4,6-diamino-6-methylcyclohexen-1-yl)oxyethyl-trimethylazanium?
The IUPAC name of 2-(4,6-diamino-6-methylcyclohexen-1-yl)oxyethyl-trimethylazanium (CID 123530293) is 2-(4,6-diamino-6-methylcyclohexen-1-yl)oxyethyl-trimethylazanium.
What is the SMILES notation for 2-(4,6-diamino-6-methylcyclohexen-1-yl)oxyethyl-trimethylazanium?
The canonical SMILES for 2-(4,6-diamino-6-methylcyclohexen-1-yl)oxyethyl-trimethylazanium is CC1(N)CC(N)CC=C1OCC[N+](C)(C)C.
What is the InChIKey of 2-(4,6-diamino-6-methylcyclohexen-1-yl)oxyethyl-trimethylazanium?
The InChIKey is FPRKSPXWASUAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N3O/c1-12(14)9-10(13)5-6-11(12)16-8-7-15(2,3)4/h6,10H,5,7-9,13-14H2,1-4H3/q+1.
What are the key properties of 2-(4,6-diamino-6-methylcyclohexen-1-yl)oxyethyl-trimethylazanium?
2-(4,6-diamino-6-methylcyclohexen-1-yl)oxyethyl-trimethylazanium has a molecular weight of 228.36 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diamino-6-methylcyclohexen-1-yl)oxyethyl-trimethylazanium is sourced from PubChem (CID 123530293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).