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

C20H42NO+ — CID 122512054

IUPACheptyl-dimethyl-[[(5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]azanium
SMILESCCCCCCC[N+](C)(C)COC1C[C@H](C)CCC1C(C)C
InChIInChI=1S/C20H42NO/c1-7-8-9-10-11-14-21(5,6)16-22-20-15-18(4)12-13-19(20)17(2)3/h17-20H,7-16H2,1-6H3/q+1/t18-,19?,20?/m1/s1
InChIKeyAFLOMAFUALAARC-XEVCZEQESA-N
MW312.56 g/mol
LogP5.47
Rot. Bonds10

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

heptyl-dimethyl-[[(5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]azanium (PubChem CID 122512054) has the molecular formula C20H42NO+ and a molecular weight of 312.56 g/mol. Its IUPAC name is heptyl-dimethyl-[[(5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]azanium.

Molecular Properties

Compound Nameheptyl-dimethyl-[[(5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]azanium
PubChem CID122512054
Molecular FormulaC20H42NO+
Molecular Weight312.56 g/mol
Exact Mass312.33
IUPAC Nameheptyl-dimethyl-[[(5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]azanium
SMILESCCCCCCC[N+](C)(C)COC1C[C@H](C)CCC1C(C)C
InChIInChI=1S/C20H42NO/c1-7-8-9-10-11-14-21(5,6)16-22-20-15-18(4)12-13-19(20)17(2)3/h17-20H,7-16H2,1-6H3/q+1/t18-,19?,20?/m1/s1
InChIKeyAFLOMAFUALAARC-XEVCZEQESA-N
XLogP5.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.56
LogP ≤ 55.47
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
dimethyl-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-octylazanium chloride
CID 11516047
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
(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
5-(5-methyl-2-propan-2-ylcyclohexyl)oxypentan-1-amine
CID 54966296
[(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 heptyl-dimethyl-[[(5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]azanium?
The IUPAC name of heptyl-dimethyl-[[(5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]azanium (CID 122512054) is heptyl-dimethyl-[[(5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]azanium.
What is the SMILES notation for heptyl-dimethyl-[[(5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]azanium?
The canonical SMILES for heptyl-dimethyl-[[(5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]azanium is CCCCCCC[N+](C)(C)COC1C[C@H](C)CCC1C(C)C.
What is the InChIKey of heptyl-dimethyl-[[(5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]azanium?
The InChIKey is AFLOMAFUALAARC-XEVCZEQESA-N. The full InChI is InChI=1S/C20H42NO/c1-7-8-9-10-11-14-21(5,6)16-22-20-15-18(4)12-13-19(20)17(2)3/h17-20H,7-16H2,1-6H3/q+1/t18-,19?,20?/m1/s1.
What are the key properties of heptyl-dimethyl-[[(5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]azanium?
heptyl-dimethyl-[[(5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]azanium has a molecular weight of 312.56 g/mol, XLogP of 5.47, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl-dimethyl-[[(5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]azanium is sourced from PubChem (CID 122512054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).