cyclopentyl-[[3-hydroxy-6-methoxy-4,5-di(tetradecoxy)oxan-2-yl]methyl]-dimethylazanium

C42H84NO5+ — CID 25106039

IUPACcyclopentyl-[[3-hydroxy-6-methoxy-4,5-di(tetradecoxy)oxan-2-yl]methyl]-dimethylazanium
SMILESCCCCCCCCCCCCCCOC1C(OC)OC(C[N+](C)(C)C2CCCC2)C(O)C1OCCCCCCCCCCCCCC
InChIInChI=1S/C42H84NO5/c1-6-8-10-12-14-16-18-20-22-24-26-30-34-46-40-39(44)38(36-43(3,4)37-32-28-29-33-37)48-42(45-5)41(40)47-35-31-27-25-23-21-19-17-15-13-11-9-7-2/h37-42,44H,6-36H2,1-5H3/q+1
InChIKeyNRFWWXUIIBBSBO-UHFFFAOYSA-N
MW683.14 g/mol
LogP10.91
Rot. Bonds32

About cyclopentyl-[[3-hydroxy-6-methoxy-4,5-di(tetradecoxy)oxan-2-yl]methyl]-dimethylazanium

cyclopentyl-[[3-hydroxy-6-methoxy-4,5-di(tetradecoxy)oxan-2-yl]methyl]-dimethylazanium (PubChem CID 25106039) has the molecular formula C42H84NO5+ and a molecular weight of 683.14 g/mol. Its IUPAC name is cyclopentyl-[[3-hydroxy-6-methoxy-4,5-di(tetradecoxy)oxan-2-yl]methyl]-dimethylazanium.

Molecular Properties

Compound Namecyclopentyl-[[3-hydroxy-6-methoxy-4,5-di(tetradecoxy)oxan-2-yl]methyl]-dimethylazanium
PubChem CID25106039
Molecular FormulaC42H84NO5+
Molecular Weight683.14 g/mol
Exact Mass682.63
IUPAC Namecyclopentyl-[[3-hydroxy-6-methoxy-4,5-di(tetradecoxy)oxan-2-yl]methyl]-dimethylazanium
SMILESCCCCCCCCCCCCCCOC1C(OC)OC(C[N+](C)(C)C2CCCC2)C(O)C1OCCCCCCCCCCCCCC
InChIInChI=1S/C42H84NO5/c1-6-8-10-12-14-16-18-20-22-24-26-30-34-46-40-39(44)38(36-43(3,4)37-32-28-29-33-37)48-42(45-5)41(40)47-35-31-27-25-23-21-19-17-15-13-11-9-7-2/h37-42,44H,6-36H2,1-5H3/q+1
InChIKeyNRFWWXUIIBBSBO-UHFFFAOYSA-N
XLogP10.91
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.14
LogP ≤ 510.91
H-Bond Donors ≤ 51
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

(2R,3R,4S,5R,6S)-2-(cyclopentyloxymethyl)-6-methoxy-4,5-di(tetradecoxy)oxan-3-ol
CID 25223006
(2R,3R,4S,5R,6R)-4-dodecoxy-2-(hydroxymethyl)-5,6-dioctoxyoxan-3-ol
CID 101366680
[(2R,3S,4R)-3,5-dimethoxy-4-octadecoxyoxolan-2-yl]methanol
CID 22828524
(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-dioctoxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol
CID 10076944
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxy-5-[(Z)-octadec-11-enoxy]oxane-3,4-diol
CID 141122499
(2R,3R,4S,5R,6R,7R)-5,6-dibutoxy-7-(butoxymethyl)-2-methoxyoxepane-3,4-diol
CID 71171695
(2R,3R,4R,5S,6R)-2-hexoxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol
CID 154702612
(2R,3R,4S,5R)-2-(methoxymethyl)-5-pentoxy-6-propan-2-yloxy-4-propoxyoxan-3-ol
CID 20739031
(2S,3R,4S,5R,6R)-6-(aminomethyl)-3,4-di(tetradecoxy)oxane-2,5-diol
CID 135126359
[(2R,3R,4S,5S,6S)-4-acetyloxy-3,5-diheptoxy-6-methoxyoxan-2-yl]methyl acetate
CID 91723132
CID 158406819
CID 158406819
(3R,4S,5R,6R)-6-(hydroxymethyl)-4-undecoxyoxane-2,3,5-triol
CID 13365350

Frequently Asked Questions

What is the IUPAC name of cyclopentyl-[[3-hydroxy-6-methoxy-4,5-di(tetradecoxy)oxan-2-yl]methyl]-dimethylazanium?
The IUPAC name of cyclopentyl-[[3-hydroxy-6-methoxy-4,5-di(tetradecoxy)oxan-2-yl]methyl]-dimethylazanium (CID 25106039) is cyclopentyl-[[3-hydroxy-6-methoxy-4,5-di(tetradecoxy)oxan-2-yl]methyl]-dimethylazanium.
What is the SMILES notation for cyclopentyl-[[3-hydroxy-6-methoxy-4,5-di(tetradecoxy)oxan-2-yl]methyl]-dimethylazanium?
The canonical SMILES for cyclopentyl-[[3-hydroxy-6-methoxy-4,5-di(tetradecoxy)oxan-2-yl]methyl]-dimethylazanium is CCCCCCCCCCCCCCOC1C(OC)OC(C[N+](C)(C)C2CCCC2)C(O)C1OCCCCCCCCCCCCCC.
What is the InChIKey of cyclopentyl-[[3-hydroxy-6-methoxy-4,5-di(tetradecoxy)oxan-2-yl]methyl]-dimethylazanium?
The InChIKey is NRFWWXUIIBBSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H84NO5/c1-6-8-10-12-14-16-18-20-22-24-26-30-34-46-40-39(44)38(36-43(3,4)37-32-28-29-33-37)48-42(45-5)41(40)47-35-31-27-25-23-21-19-17-15-13-11-9-7-2/h37-42,44H,6-36H2,1-5H3/q+1.
What are the key properties of cyclopentyl-[[3-hydroxy-6-methoxy-4,5-di(tetradecoxy)oxan-2-yl]methyl]-dimethylazanium?
cyclopentyl-[[3-hydroxy-6-methoxy-4,5-di(tetradecoxy)oxan-2-yl]methyl]-dimethylazanium has a molecular weight of 683.14 g/mol, XLogP of 10.91, 32 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl-[[3-hydroxy-6-methoxy-4,5-di(tetradecoxy)oxan-2-yl]methyl]-dimethylazanium is sourced from PubChem (CID 25106039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).