dimethyl-nonyl-(2,3,4,5,6-pentahydroxyhexyl)azanium bromide

C17H38BrNO5 — CID 45048275

IUPACdimethyl-nonyl-(2,3,4,5,6-pentahydroxyhexyl)azanium bromide
SMILESCCCCCCCCC[N+](C)(C)CC(O)C(O)C(O)C(O)CO.[Br-]
InChIInChI=1S/C17H38NO5.BrH/c1-4-5-6-7-8-9-10-11-18(2,3)12-14(20)16(22)17(23)15(21)13-19;/h14-17,19-23H,4-13H2,1-3H3;1H/q+1;/p-1
InChIKeyPURFHTYROMQFCQ-UHFFFAOYSA-M
MW416.40 g/mol
LogP-2.75
Rot. Bonds14

About dimethyl-nonyl-(2,3,4,5,6-pentahydroxyhexyl)azanium bromide

dimethyl-nonyl-(2,3,4,5,6-pentahydroxyhexyl)azanium bromide (PubChem CID 45048275) has the molecular formula C17H38BrNO5 and a molecular weight of 416.40 g/mol. Its IUPAC name is dimethyl-nonyl-(2,3,4,5,6-pentahydroxyhexyl)azanium bromide.

Molecular Properties

Compound Namedimethyl-nonyl-(2,3,4,5,6-pentahydroxyhexyl)azanium bromide
PubChem CID45048275
Molecular FormulaC17H38BrNO5
Molecular Weight416.40 g/mol
Exact Mass415.19
IUPAC Namedimethyl-nonyl-(2,3,4,5,6-pentahydroxyhexyl)azanium bromide
SMILESCCCCCCCCC[N+](C)(C)CC(O)C(O)C(O)C(O)CO.[Br-]
InChIInChI=1S/C17H38NO5.BrH/c1-4-5-6-7-8-9-10-11-18(2,3)12-14(20)16(22)17(23)15(21)13-19;/h14-17,19-23H,4-13H2,1-3H3;1H/q+1;/p-1
InChIKeyPURFHTYROMQFCQ-UHFFFAOYSA-M
XLogP-2.75
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 5-2.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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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Related Compounds

dimethyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-tetradecylazanium
CID 98159789
dimethyl-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-tetradecylazanium
CID 98159786
[4-[dimethyl(tetradecyl)azaniumyl]-2,3-dihydroxybutyl]-dimethyl-tetradecylazanium
CID 101147257
dihexadecyl-methyl-[(2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl]azanium
CID 123244967
hexane;hexane-1,2,3,4,5,6-hexol
CID 88787528
hexane-1,2,3,4,5,6-hexol;octacosan-1-ol
CID 174529828
2-(hydroxymethyl)butyl-dimethyl-tetradecylazanium
CID 121392344
azanium;dimethyl-di(tetradecyl)azanium;dibromide
CID 172853989
decyl-(2-hydroxydodecyl)-dimethylazanium
CID 10072473
(2S,3R,4R,5R)-nonadecane-1,2,3,4,5-pentol
CID 135030850
hydroxymethyl-dimethyl-nonylazanium bromide
CID 139953506
dodecyl-(hydroxymethyl)-dimethylazanium bromide
CID 139953052

Frequently Asked Questions

What is the IUPAC name of dimethyl-nonyl-(2,3,4,5,6-pentahydroxyhexyl)azanium bromide?
The IUPAC name of dimethyl-nonyl-(2,3,4,5,6-pentahydroxyhexyl)azanium bromide (CID 45048275) is dimethyl-nonyl-(2,3,4,5,6-pentahydroxyhexyl)azanium bromide.
What is the SMILES notation for dimethyl-nonyl-(2,3,4,5,6-pentahydroxyhexyl)azanium bromide?
The canonical SMILES for dimethyl-nonyl-(2,3,4,5,6-pentahydroxyhexyl)azanium bromide is CCCCCCCCC[N+](C)(C)CC(O)C(O)C(O)C(O)CO.[Br-].
What is the InChIKey of dimethyl-nonyl-(2,3,4,5,6-pentahydroxyhexyl)azanium bromide?
The InChIKey is PURFHTYROMQFCQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H38NO5.BrH/c1-4-5-6-7-8-9-10-11-18(2,3)12-14(20)16(22)17(23)15(21)13-19;/h14-17,19-23H,4-13H2,1-3H3;1H/q+1;/p-1.
What are the key properties of dimethyl-nonyl-(2,3,4,5,6-pentahydroxyhexyl)azanium bromide?
dimethyl-nonyl-(2,3,4,5,6-pentahydroxyhexyl)azanium bromide has a molecular weight of 416.40 g/mol, XLogP of -2.75, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-nonyl-(2,3,4,5,6-pentahydroxyhexyl)azanium bromide is sourced from PubChem (CID 45048275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).