azanium (4R)-4-(octadec-9-enoxymethyl)-2-oxido-1,3,2λ5-dioxaphospholane 2-oxide

C21H44NO5P — CID 171324438

IUPACazanium (4R)-4-(octadec-9-enoxymethyl)-2-oxido-1,3,2λ5-dioxaphospholane 2-oxide
SMILESCCCCCCCCC=CCCCCCCCCOC[C@@H]1COP(=O)([O-])O1.[NH4+]
InChIInChI=1S/C21H41O5P.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19-21-20-25-27(22,23)26-21;/h9-10,21H,2-8,11-20H2,1H3,(H,22,23);1H3/t21-;/m1./s1
InChIKeyOQYRMQWRTNWOER-ZMBIFBSDSA-N
MW421.56 g/mol
LogP6.30
Rot. Bonds18

About azanium (4R)-4-(octadec-9-enoxymethyl)-2-oxido-1,3,2λ5-dioxaphospholane 2-oxide

azanium (4R)-4-(octadec-9-enoxymethyl)-2-oxido-1,3,2λ5-dioxaphospholane 2-oxide (PubChem CID 171324438) has the molecular formula C21H44NO5P and a molecular weight of 421.56 g/mol. Its IUPAC name is azanium (4R)-4-(octadec-9-enoxymethyl)-2-oxido-1,3,2λ5-dioxaphospholane 2-oxide.

Molecular Properties

Compound Nameazanium (4R)-4-(octadec-9-enoxymethyl)-2-oxido-1,3,2λ5-dioxaphospholane 2-oxide
PubChem CID171324438
Molecular FormulaC21H44NO5P
Molecular Weight421.56 g/mol
Exact Mass421.30
IUPAC Nameazanium (4R)-4-(octadec-9-enoxymethyl)-2-oxido-1,3,2λ5-dioxaphospholane 2-oxide
SMILESCCCCCCCCC=CCCCCCCCCOC[C@@H]1COP(=O)([O-])O1.[NH4+]
InChIInChI=1S/C21H41O5P.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19-21-20-25-27(22,23)26-21;/h9-10,21H,2-8,11-20H2,1H3,(H,22,23);1H3/t21-;/m1./s1
InChIKeyOQYRMQWRTNWOER-ZMBIFBSDSA-N
XLogP6.30
TPSA104.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.56
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(butoxymethyl)-2-chloro-1,3,2λ5-dioxaphospholane 2-oxide
CID 71369874
2-[[(Z)-octadec-9-enoxy]methyl]oxirane;1-[(Z)-octadec-9-enoxy]-3-octoxypropan-2-ol
CID 158034991
2-(hexoxymethyl)oxirane;2-(pentoxymethyl)oxirane
CID 159895637
2-(tricosoxymethyl)oxirane
CID 57227005
2-(decoxymethyl)oxirane;2-(nonoxymethyl)oxirane;2-(octoxymethyl)oxirane
CID 71311396
2-(octoxymethyl)oxirane;2-(tetradecoxymethyl)oxirane
CID 174518537
(2S)-2-(octoxymethyl)oxirane
CID 87274801
2-(pentadec-2-enoxymethyl)oxirane
CID 175115833
2-(pentoxymethyl)oxirane
CID 160890113
(Z)-1-butoxyheptadec-8-ene
CID 87205101
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]oxirane
CID 71327488
2-[2-(2-tetradecoxyethoxy)ethoxymethyl]oxirane
CID 86199119

Frequently Asked Questions

What is the IUPAC name of azanium (4R)-4-(octadec-9-enoxymethyl)-2-oxido-1,3,2λ5-dioxaphospholane 2-oxide?
The IUPAC name of azanium (4R)-4-(octadec-9-enoxymethyl)-2-oxido-1,3,2λ5-dioxaphospholane 2-oxide (CID 171324438) is azanium (4R)-4-(octadec-9-enoxymethyl)-2-oxido-1,3,2λ5-dioxaphospholane 2-oxide.
What is the SMILES notation for azanium (4R)-4-(octadec-9-enoxymethyl)-2-oxido-1,3,2λ5-dioxaphospholane 2-oxide?
The canonical SMILES for azanium (4R)-4-(octadec-9-enoxymethyl)-2-oxido-1,3,2λ5-dioxaphospholane 2-oxide is CCCCCCCCC=CCCCCCCCCOC[C@@H]1COP(=O)([O-])O1.[NH4+].
What is the InChIKey of azanium (4R)-4-(octadec-9-enoxymethyl)-2-oxido-1,3,2λ5-dioxaphospholane 2-oxide?
The InChIKey is OQYRMQWRTNWOER-ZMBIFBSDSA-N. The full InChI is InChI=1S/C21H41O5P.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19-21-20-25-27(22,23)26-21;/h9-10,21H,2-8,11-20H2,1H3,(H,22,23);1H3/t21-;/m1./s1.
What are the key properties of azanium (4R)-4-(octadec-9-enoxymethyl)-2-oxido-1,3,2λ5-dioxaphospholane 2-oxide?
azanium (4R)-4-(octadec-9-enoxymethyl)-2-oxido-1,3,2λ5-dioxaphospholane 2-oxide has a molecular weight of 421.56 g/mol, XLogP of 6.30, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azanium (4R)-4-(octadec-9-enoxymethyl)-2-oxido-1,3,2λ5-dioxaphospholane 2-oxide is sourced from PubChem (CID 171324438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).