2-[[(2R)-2,3-bis(11-sulfanylundecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C30H61NO8PS2+ — CID 22841545

IUPAC2-[[(2R)-2,3-bis(11-sulfanylundecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCS)OC(=O)CCCCCCCCCCS
InChIInChI=1S/C30H60NO8PS2/c1-31(2,3)22-23-37-40(34,35)38-27-28(39-30(33)21-17-13-9-5-7-11-15-19-25-42)26-36-29(32)20-16-12-8-4-6-10-14-18-24-41/h28H,4-27H2,1-3H3,(H2-,34,35,41,42)/p+1/t28-/m1/s1
InChIKeyJDGAVOYKBALVDU-MUUNZHRXSA-O
MW658.93 g/mol
LogP7.16
Rot. Bonds30

About 2-[[(2R)-2,3-bis(11-sulfanylundecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2,3-bis(11-sulfanylundecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 22841545) has the molecular formula C30H61NO8PS2+ and a molecular weight of 658.93 g/mol. Its IUPAC name is 2-[[(2R)-2,3-bis(11-sulfanylundecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2R)-2,3-bis(11-sulfanylundecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID22841545
Molecular FormulaC30H61NO8PS2+
Molecular Weight658.93 g/mol
Exact Mass658.36
IUPAC Name2-[[(2R)-2,3-bis(11-sulfanylundecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCS)OC(=O)CCCCCCCCCCS
InChIInChI=1S/C30H60NO8PS2/c1-31(2,3)22-23-37-40(34,35)38-27-28(39-30(33)21-17-13-9-5-7-11-15-19-25-42)26-36-29(32)20-16-12-8-4-6-10-14-18-24-41/h28H,4-27H2,1-3H3,(H2-,34,35,41,42)/p+1/t28-/m1/s1
InChIKeyJDGAVOYKBALVDU-MUUNZHRXSA-O
XLogP7.16
TPSA108.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.93
LogP ≤ 57.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[[(2R)-2,3-bis(11-sulfanylundecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium with MolForge

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Related Compounds

2-[hydroxy-[(2R)-2-icosanoyloxy-3-nonadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 52922968
2-[(2-dodecanoyloxy-3-henicosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 78384239
2-[hydroxy-(3-tridecanoyloxy-2-undecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 5313059
2-[hydroxy-[(2R)-3-pentadecanoyloxy-2-tricosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134719410
2-[hydroxy-[(2S)-2-tridecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 172869023
2-[(3-dodecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313038
2-[[(2R)-2-henicosanoyloxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313071
2-[hydroxy-[(2S)-3-octanoyloxy-2-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 172643909
2-[(2-hexadecanoyloxy-3-tetratriacontanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 78384276
2-[[(2R)-3-hexadecanoyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 71668394
2-[(3-hexanoyloxy-2-octanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313802
2-[hydroxy-[(2R)-2-pentacosanoyloxy-3-tridecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 5313075

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2,3-bis(11-sulfanylundecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2R)-2,3-bis(11-sulfanylundecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 22841545) is 2-[[(2R)-2,3-bis(11-sulfanylundecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2R)-2,3-bis(11-sulfanylundecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2R)-2,3-bis(11-sulfanylundecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is C[N+](C)(C)CCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCS)OC(=O)CCCCCCCCCCS.
What is the InChIKey of 2-[[(2R)-2,3-bis(11-sulfanylundecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is JDGAVOYKBALVDU-MUUNZHRXSA-O. The full InChI is InChI=1S/C30H60NO8PS2/c1-31(2,3)22-23-37-40(34,35)38-27-28(39-30(33)21-17-13-9-5-7-11-15-19-25-42)26-36-29(32)20-16-12-8-4-6-10-14-18-24-41/h28H,4-27H2,1-3H3,(H2-,34,35,41,42)/p+1/t28-/m1/s1.
What are the key properties of 2-[[(2R)-2,3-bis(11-sulfanylundecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2R)-2,3-bis(11-sulfanylundecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 658.93 g/mol, XLogP of 7.16, 30 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2,3-bis(11-sulfanylundecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 22841545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).