dimethyl-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-octylazanium chloride

C21H44ClNO — CID 11516047

IUPACdimethyl-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-octylazanium chloride
SMILESCCCCCCCC[N+](C)(C)CO[C@@H]1C[C@H](C)CC[C@H]1C(C)C.[Cl-]
InChIInChI=1S/C21H44NO.ClH/c1-7-8-9-10-11-12-15-22(5,6)17-23-21-16-19(4)13-14-20(21)18(2)3;/h18-21H,7-17H2,1-6H3;1H/q+1;/p-1/t19-,20+,21-;/m1./s1
InChIKeyFYPLESSDSKZMDW-SXWPHCFWSA-M
MW362.04 g/mol
LogP2.86
Rot. Bonds11

About dimethyl-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-octylazanium chloride

dimethyl-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-octylazanium chloride (PubChem CID 11516047) has the molecular formula C21H44ClNO and a molecular weight of 362.04 g/mol. Its IUPAC name is dimethyl-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-octylazanium chloride.

Molecular Properties

Compound Namedimethyl-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-octylazanium chloride
PubChem CID11516047
Molecular FormulaC21H44ClNO
Molecular Weight362.04 g/mol
Exact Mass361.31
IUPAC Namedimethyl-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-octylazanium chloride
SMILESCCCCCCCC[N+](C)(C)CO[C@@H]1C[C@H](C)CC[C@H]1C(C)C.[Cl-]
InChIInChI=1S/C21H44NO.ClH/c1-7-8-9-10-11-12-15-22(5,6)17-23-21-16-19(4)13-14-20(21)18(2)3;/h18-21H,7-17H2,1-6H3;1H/q+1;/p-1/t19-,20+,21-;/m1./s1
InChIKeyFYPLESSDSKZMDW-SXWPHCFWSA-M
XLogP2.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.04
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

decyl-dimethyl-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]azanium
CID 11675486
heptyl-dimethyl-[[(5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]azanium
CID 122512054
butyl-dimethyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl]azanium
CID 22435804
4-methyl-1-propan-2-yl-2-propoxycyclohexane
CID 54499043
cyclododecyloxymethyl-decyl-dimethylazanium chloride
CID 10645663
(1S,2R,4R)-2-(chloromethoxy)-4-methyl-1-propan-2-ylcyclohexane
CID 2724987
3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-1-ol
CID 16734861
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] decanoate
CID 12738088
cycloheptyloxymethyl-decyl-dimethylazanium
CID 10712689
diethyl-[(2S)-2-hydroxy-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]-methylazanium
CID 124768566
2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanethiol
CID 131866620
(1S,2R,4R)-2-(2-bromoethoxy)-4-methyl-1-propan-2-ylcyclohexane
CID 22883721

Frequently Asked Questions

What is the IUPAC name of dimethyl-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-octylazanium chloride?
The IUPAC name of dimethyl-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-octylazanium chloride (CID 11516047) is dimethyl-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-octylazanium chloride.
What is the SMILES notation for dimethyl-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-octylazanium chloride?
The canonical SMILES for dimethyl-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-octylazanium chloride is CCCCCCCC[N+](C)(C)CO[C@@H]1C[C@H](C)CC[C@H]1C(C)C.[Cl-].
What is the InChIKey of dimethyl-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-octylazanium chloride?
The InChIKey is FYPLESSDSKZMDW-SXWPHCFWSA-M. The full InChI is InChI=1S/C21H44NO.ClH/c1-7-8-9-10-11-12-15-22(5,6)17-23-21-16-19(4)13-14-20(21)18(2)3;/h18-21H,7-17H2,1-6H3;1H/q+1;/p-1/t19-,20+,21-;/m1./s1.
What are the key properties of dimethyl-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-octylazanium chloride?
dimethyl-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-octylazanium chloride has a molecular weight of 362.04 g/mol, XLogP of 2.86, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-octylazanium chloride is sourced from PubChem (CID 11516047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).