2-[5-(2-adamantyl)pentoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C20H39NO4P+ — CID 10068811

IUPAC2-[5-(2-adamantyl)pentoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOP(=O)(O)OCCCCCC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H38NO4P/c1-21(2,3)8-10-25-26(22,23)24-9-6-4-5-7-20-18-12-16-11-17(14-18)15-19(20)13-16/h16-20H,4-15H2,1-3H3/p+1
InChIKeyUHUCPXIUBAMVEE-UHFFFAOYSA-O
MW388.51 g/mol
LogP4.46
Rot. Bonds11

About 2-[5-(2-adamantyl)pentoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[5-(2-adamantyl)pentoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 10068811) has the molecular formula C20H39NO4P+ and a molecular weight of 388.51 g/mol. Its IUPAC name is 2-[5-(2-adamantyl)pentoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[5-(2-adamantyl)pentoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID10068811
Molecular FormulaC20H39NO4P+
Molecular Weight388.51 g/mol
Exact Mass388.26
IUPAC Name2-[5-(2-adamantyl)pentoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOP(=O)(O)OCCCCCC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H38NO4P/c1-21(2,3)8-10-25-26(22,23)24-9-6-4-5-7-20-18-12-16-11-17(14-18)15-19(20)13-16/h16-20H,4-15H2,1-3H3/p+1
InChIKeyUHUCPXIUBAMVEE-UHFFFAOYSA-O
XLogP4.46
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

2-[5-cyclohexylpentoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 67502629
2-[hydroxy(11-sulfanylundecoxy)phosphoryl]oxyethyl-trimethylazanium
CID 100986698
2-[5-(2-adamantylidene)pentoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 10317934
2-[hydroxy(4-hydroxybutoxy)phosphoryl]oxyethyl-trimethylazanium
CID 91588858
2-[hydroxy-[5-(2-methylprop-2-enoyloxy)pentoxy]phosphoryl]oxyethyl-trimethylazanium
CID 19378254
2-[[(2S,3S)-3-hexadecyl-1,4-dioxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 102378604
2-[hydroxy-[2-[2-(12-sulfanyldodecoxy)ethoxy]ethoxy]phosphoryl]oxyethyl-trimethylazanium
CID 101469769
2-[hydroxy-[20-oxo-21-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]henicosoxy]phosphoryl]oxyethyl-trimethylazanium
CID 158880216
3-[hydroxy(octadecoxy)phosphoryl]oxypropyl-trimethylazanium
CID 58922759
3-[hexadecoxy(hydroxy)phosphoryl]oxypropyl-trimethylazanium
CID 23641649
2-[hydroxy-[(Z)-nonadec-10-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 11744356
2-[hexadec-11-enoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 85060320

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-adamantyl)pentoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[5-(2-adamantyl)pentoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 10068811) is 2-[5-(2-adamantyl)pentoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[5-(2-adamantyl)pentoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[5-(2-adamantyl)pentoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is C[N+](C)(C)CCOP(=O)(O)OCCCCCC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-[5-(2-adamantyl)pentoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is UHUCPXIUBAMVEE-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H38NO4P/c1-21(2,3)8-10-25-26(22,23)24-9-6-4-5-7-20-18-12-16-11-17(14-18)15-19(20)13-16/h16-20H,4-15H2,1-3H3/p+1.
What are the key properties of 2-[5-(2-adamantyl)pentoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[5-(2-adamantyl)pentoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 388.51 g/mol, XLogP of 4.46, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-adamantyl)pentoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 10068811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).