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

C42H84NO5+ — CID 16664889

IUPACcyclopentyl-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-di(tetradecoxy)oxan-2-yl]methyl]-dimethylazanium
SMILESCCCCCCCCCCCCCCO[C@H]1[C@@H](OC)O[C@H](C[N+](C)(C)C2CCCC2)[C@@H](O)[C@@H]1OCCCCCCCCCCCCCC
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/t38-,39-,40+,41-,42+/m1/s1
InChIKeyNRFWWXUIIBBSBO-DJLQKWJRSA-N
MW683.14 g/mol
LogP10.91
Rot. Bonds32

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

cyclopentyl-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-di(tetradecoxy)oxan-2-yl]methyl]-dimethylazanium (PubChem CID 16664889) has the molecular formula C42H84NO5+ and a molecular weight of 683.14 g/mol. Its IUPAC name is cyclopentyl-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-di(tetradecoxy)oxan-2-yl]methyl]-dimethylazanium.

Molecular Properties

Compound Namecyclopentyl-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-di(tetradecoxy)oxan-2-yl]methyl]-dimethylazanium
PubChem CID16664889
Molecular FormulaC42H84NO5+
Molecular Weight683.14 g/mol
Exact Mass682.63
IUPAC Namecyclopentyl-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-di(tetradecoxy)oxan-2-yl]methyl]-dimethylazanium
SMILESCCCCCCCCCCCCCCO[C@H]1[C@@H](OC)O[C@H](C[N+](C)(C)C2CCCC2)[C@@H](O)[C@@H]1OCCCCCCCCCCCCCC
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/t38-,39-,40+,41-,42+/m1/s1
InChIKeyNRFWWXUIIBBSBO-DJLQKWJRSA-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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Frequently Asked Questions

What is the IUPAC name of cyclopentyl-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-di(tetradecoxy)oxan-2-yl]methyl]-dimethylazanium?
The IUPAC name of cyclopentyl-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-di(tetradecoxy)oxan-2-yl]methyl]-dimethylazanium (CID 16664889) is cyclopentyl-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-di(tetradecoxy)oxan-2-yl]methyl]-dimethylazanium.
What is the SMILES notation for cyclopentyl-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-di(tetradecoxy)oxan-2-yl]methyl]-dimethylazanium?
The canonical SMILES for cyclopentyl-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-di(tetradecoxy)oxan-2-yl]methyl]-dimethylazanium is CCCCCCCCCCCCCCO[C@H]1[C@@H](OC)O[C@H](C[N+](C)(C)C2CCCC2)[C@@H](O)[C@@H]1OCCCCCCCCCCCCCC.
What is the InChIKey of cyclopentyl-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-di(tetradecoxy)oxan-2-yl]methyl]-dimethylazanium?
The InChIKey is NRFWWXUIIBBSBO-DJLQKWJRSA-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/t38-,39-,40+,41-,42+/m1/s1.
What are the key properties of cyclopentyl-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-di(tetradecoxy)oxan-2-yl]methyl]-dimethylazanium?
cyclopentyl-[[(2R,3R,4S,5R,6S)-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-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-di(tetradecoxy)oxan-2-yl]methyl]-dimethylazanium is sourced from PubChem (CID 16664889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).