trimethyl-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]azanium

C16H34NO+ — CID 4226767

IUPACtrimethyl-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]azanium
SMILESCC1CCC(C(C)C)C(OCCC[N+](C)(C)C)C1
InChIInChI=1S/C16H34NO/c1-13(2)15-9-8-14(3)12-16(15)18-11-7-10-17(4,5)6/h13-16H,7-12H2,1-6H3/q+1
InChIKeyUUWXTPJKHKSGBJ-UHFFFAOYSA-N
MW256.45 g/mol
LogP3.56
Rot. Bonds6

About trimethyl-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]azanium

trimethyl-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]azanium (PubChem CID 4226767) has the molecular formula C16H34NO+ and a molecular weight of 256.45 g/mol. Its IUPAC name is trimethyl-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]azanium.

Molecular Properties

Compound Nametrimethyl-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]azanium
PubChem CID4226767
Molecular FormulaC16H34NO+
Molecular Weight256.45 g/mol
Exact Mass256.26
IUPAC Nametrimethyl-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]azanium
SMILESCC1CCC(C(C)C)C(OCCC[N+](C)(C)C)C1
InChIInChI=1S/C16H34NO/c1-13(2)15-9-8-14(3)12-16(15)18-11-7-10-17(4,5)6/h13-16H,7-12H2,1-6H3/q+1
InChIKeyUUWXTPJKHKSGBJ-UHFFFAOYSA-N
XLogP3.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.45
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]azanium?
The IUPAC name of trimethyl-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]azanium (CID 4226767) is trimethyl-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]azanium.
What is the SMILES notation for trimethyl-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]azanium?
The canonical SMILES for trimethyl-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]azanium is CC1CCC(C(C)C)C(OCCC[N+](C)(C)C)C1.
What is the InChIKey of trimethyl-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]azanium?
The InChIKey is UUWXTPJKHKSGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34NO/c1-13(2)15-9-8-14(3)12-16(15)18-11-7-10-17(4,5)6/h13-16H,7-12H2,1-6H3/q+1.
What are the key properties of trimethyl-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]azanium?
trimethyl-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]azanium has a molecular weight of 256.45 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]azanium is sourced from PubChem (CID 4226767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).