[4-methoxy-5-(2-methoxyoctadecoxy)-1-phosphonooxypentan-2-yl]-trimethylazanium

C28H61NO7P+ — CID 88693320

IUPAC[4-methoxy-5-(2-methoxyoctadecoxy)-1-phosphonooxypentan-2-yl]-trimethylazanium
SMILESCCCCCCCCCCCCCCCCC(COCC(CC(COP(=O)(O)O)[N+](C)(C)C)OC)OC
InChIInChI=1S/C28H60NO7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(33-5)24-35-25-28(34-6)22-26(29(2,3)4)23-36-37(30,31)32/h26-28H,7-25H2,1-6H3,(H-,30,31,32)/p+1
InChIKeyVYGKBHZUKGPVDM-UHFFFAOYSA-O
MW554.77 g/mol
LogP6.48
Rot. Bonds27

About [4-methoxy-5-(2-methoxyoctadecoxy)-1-phosphonooxypentan-2-yl]-trimethylazanium

[4-methoxy-5-(2-methoxyoctadecoxy)-1-phosphonooxypentan-2-yl]-trimethylazanium (PubChem CID 88693320) has the molecular formula C28H61NO7P+ and a molecular weight of 554.77 g/mol. Its IUPAC name is [4-methoxy-5-(2-methoxyoctadecoxy)-1-phosphonooxypentan-2-yl]-trimethylazanium.

Molecular Properties

Compound Name[4-methoxy-5-(2-methoxyoctadecoxy)-1-phosphonooxypentan-2-yl]-trimethylazanium
PubChem CID88693320
Molecular FormulaC28H61NO7P+
Molecular Weight554.77 g/mol
Exact Mass554.42
IUPAC Name[4-methoxy-5-(2-methoxyoctadecoxy)-1-phosphonooxypentan-2-yl]-trimethylazanium
SMILESCCCCCCCCCCCCCCCCC(COCC(CC(COP(=O)(O)O)[N+](C)(C)C)OC)OC
InChIInChI=1S/C28H60NO7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(33-5)24-35-25-28(34-6)22-26(29(2,3)4)23-36-37(30,31)32/h26-28H,7-25H2,1-6H3,(H-,30,31,32)/p+1
InChIKeyVYGKBHZUKGPVDM-UHFFFAOYSA-O
XLogP6.48
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.77
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-methoxy-5-(2-methoxyoctadecoxy)-1-phosphonooxypentan-2-yl]-trimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-dodecoxy-1-phosphonooxypentan-2-yl)-trimethylazanium
CID 88710914
(4-hydroxy-5-octanoyloxy-1-phosphonooxypentan-2-yl)-trimethylazanium
CID 175531335
1-[hydroxy-(2-methoxy-3-octadecoxypropoxy)phosphoryl]propyl-trimethylazanium
CID 54309775
3-[(4-hexadecoxy-3-methoxybutyl)-hydroxyphosphoryl]propyl-trimethylazanium
CID 132602463
(2R)-3-[(2S)-2-methoxyhexadecoxy]propane-1,2-diol
CID 11057128
dotriacontan-16-yl dihydrogen phosphate
CID 87532136
pentadecan-6-yl dihydrogen phosphate
CID 22719349
1-[hydroxy-[(2R)-2-methoxy-3-[(6Z,12Z)-nonadeca-6,12-dienoxy]propoxy]phosphoryl]butyl-trimethylazanium
CID 152750025
1-[hydroxy-[(2R)-3-[(Z)-icos-12-enoxy]-2-methoxypropoxy]phosphoryl]butyl-trimethylazanium
CID 152749967
1-[hydroxy-[(2R)-2-methoxy-3-[(Z)-nonadec-10-enoxy]propoxy]phosphoryl]butyl-trimethylazanium
CID 172707943
[(3R)-4-hexadecoxy-3-methoxybutyl]phosphonic acid
CID 10364120
[4,5-di(octadecanoyloxy)-2-(trimethylazaniumyl)pentyl] hydrogen phosphate
CID 173132992

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-5-(2-methoxyoctadecoxy)-1-phosphonooxypentan-2-yl]-trimethylazanium?
The IUPAC name of [4-methoxy-5-(2-methoxyoctadecoxy)-1-phosphonooxypentan-2-yl]-trimethylazanium (CID 88693320) is [4-methoxy-5-(2-methoxyoctadecoxy)-1-phosphonooxypentan-2-yl]-trimethylazanium.
What is the SMILES notation for [4-methoxy-5-(2-methoxyoctadecoxy)-1-phosphonooxypentan-2-yl]-trimethylazanium?
The canonical SMILES for [4-methoxy-5-(2-methoxyoctadecoxy)-1-phosphonooxypentan-2-yl]-trimethylazanium is CCCCCCCCCCCCCCCCC(COCC(CC(COP(=O)(O)O)[N+](C)(C)C)OC)OC.
What is the InChIKey of [4-methoxy-5-(2-methoxyoctadecoxy)-1-phosphonooxypentan-2-yl]-trimethylazanium?
The InChIKey is VYGKBHZUKGPVDM-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H60NO7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(33-5)24-35-25-28(34-6)22-26(29(2,3)4)23-36-37(30,31)32/h26-28H,7-25H2,1-6H3,(H-,30,31,32)/p+1.
What are the key properties of [4-methoxy-5-(2-methoxyoctadecoxy)-1-phosphonooxypentan-2-yl]-trimethylazanium?
[4-methoxy-5-(2-methoxyoctadecoxy)-1-phosphonooxypentan-2-yl]-trimethylazanium has a molecular weight of 554.77 g/mol, XLogP of 6.48, 27 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-5-(2-methoxyoctadecoxy)-1-phosphonooxypentan-2-yl]-trimethylazanium is sourced from PubChem (CID 88693320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).