hexyl(trimethyl)azanium;pentan-1-ol;prop-1-ene

C17H40NO+ — CID 174584647

IUPAChexyl(trimethyl)azanium;pentan-1-ol;prop-1-ene
SMILESC=CC.CCCCCC[N+](C)(C)C.CCCCCO
InChIInChI=1S/C9H22N.C5H12O.C3H6/c1-5-6-7-8-9-10(2,3)4;1-2-3-4-5-6;1-3-2/h5-9H2,1-4H3;6H,2-5H2,1H3;3H,1H2,2H3/q+1;;
InChIKeyMBGWBLHDOASARE-UHFFFAOYSA-N
MW274.51 g/mol
LogP4.63
Rot. Bonds8

About hexyl(trimethyl)azanium;pentan-1-ol;prop-1-ene

hexyl(trimethyl)azanium;pentan-1-ol;prop-1-ene (PubChem CID 174584647) has the molecular formula C17H40NO+ and a molecular weight of 274.51 g/mol. Its IUPAC name is hexyl(trimethyl)azanium;pentan-1-ol;prop-1-ene.

Molecular Properties

Compound Namehexyl(trimethyl)azanium;pentan-1-ol;prop-1-ene
PubChem CID174584647
Molecular FormulaC17H40NO+
Molecular Weight274.51 g/mol
Exact Mass274.31
IUPAC Namehexyl(trimethyl)azanium;pentan-1-ol;prop-1-ene
SMILESC=CC.CCCCCC[N+](C)(C)C.CCCCCO
InChIInChI=1S/C9H22N.C5H12O.C3H6/c1-5-6-7-8-9-10(2,3)4;1-2-3-4-5-6;1-3-2/h5-9H2,1-4H3;6H,2-5H2,1H3;3H,1H2,2H3/q+1;;
InChIKeyMBGWBLHDOASARE-UHFFFAOYSA-N
XLogP4.63
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.51
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

decane;pentan-1-ol;prop-1-ene
CID 174418987
hexadecyl(trimethyl)azanium;2-hydroxyethyl(trimethyl)azanium;hydrate
CID 173222030
2-hydroxyethyl(trimethyl)azanium;triacontan-1-ol;chloride
CID 175430190
dodecyl(trimethyl)azanium;ethanol;bromide
CID 161248907
18-hydroxyoctadecyl(trimethyl)azanium;hydrobromide
CID 163969150
16-hydroxyhexadecyl(trimethyl)azanium bromide
CID 10762327
trimethyl(tetradecyl)azanium
CID 14251
trimethyl(pentatriacontyl)azanium
CID 118223294
trimethyl(nonatetracontyl)azanium
CID 118223275
4-hydroxybutyl-methyl-dioctylazanium
CID 139954399
16-hydroxyhexadecyl-dimethyl-octadecylazanium
CID 88609359
4-hydroxybutyl-methyl-di(nonyl)azanium
CID 139956311

Frequently Asked Questions

What is the IUPAC name of hexyl(trimethyl)azanium;pentan-1-ol;prop-1-ene?
The IUPAC name of hexyl(trimethyl)azanium;pentan-1-ol;prop-1-ene (CID 174584647) is hexyl(trimethyl)azanium;pentan-1-ol;prop-1-ene.
What is the SMILES notation for hexyl(trimethyl)azanium;pentan-1-ol;prop-1-ene?
The canonical SMILES for hexyl(trimethyl)azanium;pentan-1-ol;prop-1-ene is C=CC.CCCCCC[N+](C)(C)C.CCCCCO.
What is the InChIKey of hexyl(trimethyl)azanium;pentan-1-ol;prop-1-ene?
The InChIKey is MBGWBLHDOASARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22N.C5H12O.C3H6/c1-5-6-7-8-9-10(2,3)4;1-2-3-4-5-6;1-3-2/h5-9H2,1-4H3;6H,2-5H2,1H3;3H,1H2,2H3/q+1;;.
What are the key properties of hexyl(trimethyl)azanium;pentan-1-ol;prop-1-ene?
hexyl(trimethyl)azanium;pentan-1-ol;prop-1-ene has a molecular weight of 274.51 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl(trimethyl)azanium;pentan-1-ol;prop-1-ene is sourced from PubChem (CID 174584647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).