2-[hydroxy(4-hydroxybutoxy)phosphoryl]oxyethyl-trimethylazanium

C9H23NO5P+ — CID 91588858

IUPAC2-[hydroxy(4-hydroxybutoxy)phosphoryl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOP(=O)(O)OCCCCO
InChIInChI=1S/C9H22NO5P/c1-10(2,3)6-9-15-16(12,13)14-8-5-4-7-11/h11H,4-9H2,1-3H3/p+1
InChIKeyIPYCJXWDTOMJII-UHFFFAOYSA-O
MW256.26 g/mol
LogP0.60
Rot. Bonds9

About 2-[hydroxy(4-hydroxybutoxy)phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy(4-hydroxybutoxy)phosphoryl]oxyethyl-trimethylazanium (PubChem CID 91588858) has the molecular formula C9H23NO5P+ and a molecular weight of 256.26 g/mol. Its IUPAC name is 2-[hydroxy(4-hydroxybutoxy)phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy(4-hydroxybutoxy)phosphoryl]oxyethyl-trimethylazanium
PubChem CID91588858
Molecular FormulaC9H23NO5P+
Molecular Weight256.26 g/mol
Exact Mass256.13
IUPAC Name2-[hydroxy(4-hydroxybutoxy)phosphoryl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOP(=O)(O)OCCCCO
InChIInChI=1S/C9H22NO5P/c1-10(2,3)6-9-15-16(12,13)14-8-5-4-7-11/h11H,4-9H2,1-3H3/p+1
InChIKeyIPYCJXWDTOMJII-UHFFFAOYSA-O
XLogP0.60
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[hydroxy(11-sulfanylundecoxy)phosphoryl]oxyethyl-trimethylazanium
CID 100986698
3-[hydroxy(octadecoxy)phosphoryl]oxypropyl-trimethylazanium
CID 58922759
3-[hexadecoxy(hydroxy)phosphoryl]oxypropyl-trimethylazanium
CID 23641649
ethane-1,2-diol;trimethyl(2-phosphonooxyethyl)azanium
CID 87302200
2-[hexadec-11-enoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 85060320
2-[hydroxy-[(Z)-nonadec-10-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 11744356
2-[2-decoxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 134978238
2-[hydroxy(9-prop-2-enoyloxynonoxy)phosphoryl]oxyethyl-trimethylazanium
CID 87337635
2-[hydroxy-[5-(2-methylprop-2-enoyloxy)pentoxy]phosphoryl]oxyethyl-trimethylazanium
CID 19378254
2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl-trimethylazanium
CID 13292816
ethane;2-[hydroxy(methoxy)phosphoryl]oxyethyl-trimethylazanium
CID 176693850
2-[hydroxy(2-trimethylsilylethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 46830550

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(4-hydroxybutoxy)phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy(4-hydroxybutoxy)phosphoryl]oxyethyl-trimethylazanium (CID 91588858) is 2-[hydroxy(4-hydroxybutoxy)phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy(4-hydroxybutoxy)phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy(4-hydroxybutoxy)phosphoryl]oxyethyl-trimethylazanium is C[N+](C)(C)CCOP(=O)(O)OCCCCO.
What is the InChIKey of 2-[hydroxy(4-hydroxybutoxy)phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is IPYCJXWDTOMJII-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H22NO5P/c1-10(2,3)6-9-15-16(12,13)14-8-5-4-7-11/h11H,4-9H2,1-3H3/p+1.
What are the key properties of 2-[hydroxy(4-hydroxybutoxy)phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy(4-hydroxybutoxy)phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 256.26 g/mol, XLogP of 0.60, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(4-hydroxybutoxy)phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 91588858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).