butyl-dimethyl-[[(5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]azanium

C17H36NO+ — CID 91287535

IUPACbutyl-dimethyl-[[(5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]azanium
SMILESCCCC[N+](C)(C)COC1C[C@H](C)CCC1C(C)C
InChIInChI=1S/C17H36NO/c1-7-8-11-18(5,6)13-19-17-12-15(4)9-10-16(17)14(2)3/h14-17H,7-13H2,1-6H3/q+1/t15-,16?,17?/m1/s1
InChIKeyPRWHOQJRDJBDKQ-KLAILNCOSA-N
MW270.48 g/mol
LogP4.30
Rot. Bonds7

About butyl-dimethyl-[[(5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]azanium

butyl-dimethyl-[[(5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]azanium (PubChem CID 91287535) has the molecular formula C17H36NO+ and a molecular weight of 270.48 g/mol. Its IUPAC name is butyl-dimethyl-[[(5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]azanium.

Molecular Properties

Compound Namebutyl-dimethyl-[[(5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]azanium
PubChem CID91287535
Molecular FormulaC17H36NO+
Molecular Weight270.48 g/mol
Exact Mass270.28
IUPAC Namebutyl-dimethyl-[[(5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]azanium
SMILESCCCC[N+](C)(C)COC1C[C@H](C)CCC1C(C)C
InChIInChI=1S/C17H36NO/c1-7-8-11-18(5,6)13-19-17-12-15(4)9-10-16(17)14(2)3/h14-17H,7-13H2,1-6H3/q+1/t15-,16?,17?/m1/s1
InChIKeyPRWHOQJRDJBDKQ-KLAILNCOSA-N
XLogP4.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.48
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl-dimethyl-[[(5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]azanium?
The IUPAC name of butyl-dimethyl-[[(5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]azanium (CID 91287535) is butyl-dimethyl-[[(5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]azanium.
What is the SMILES notation for butyl-dimethyl-[[(5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]azanium?
The canonical SMILES for butyl-dimethyl-[[(5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]azanium is CCCC[N+](C)(C)COC1C[C@H](C)CCC1C(C)C.
What is the InChIKey of butyl-dimethyl-[[(5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]azanium?
The InChIKey is PRWHOQJRDJBDKQ-KLAILNCOSA-N. The full InChI is InChI=1S/C17H36NO/c1-7-8-11-18(5,6)13-19-17-12-15(4)9-10-16(17)14(2)3/h14-17H,7-13H2,1-6H3/q+1/t15-,16?,17?/m1/s1.
What are the key properties of butyl-dimethyl-[[(5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]azanium?
butyl-dimethyl-[[(5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]azanium has a molecular weight of 270.48 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-dimethyl-[[(5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]azanium is sourced from PubChem (CID 91287535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).