[2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butoxy]-trihydroxyphosphanium

C19H35NO5P+ — CID 46905530

IUPAC[2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butoxy]-trihydroxyphosphanium
SMILESCCCCCCCCc1ccc(CCC(N)(CO)CO[P+](O)(O)O)cc1
InChIInChI=1S/C19H35NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21-24H,2-8,13-16,20H2,1H3/q+1
InChIKeyCGCGFGUOJDITDE-UHFFFAOYSA-N
MW388.47 g/mol
LogP2.88
Rot. Bonds14

About [2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butoxy]-trihydroxyphosphanium

[2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butoxy]-trihydroxyphosphanium (PubChem CID 46905530) has the molecular formula C19H35NO5P+ and a molecular weight of 388.47 g/mol. Its IUPAC name is [2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butoxy]-trihydroxyphosphanium.

Molecular Properties

Compound Name[2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butoxy]-trihydroxyphosphanium
PubChem CID46905530
Molecular FormulaC19H35NO5P+
Molecular Weight388.47 g/mol
Exact Mass388.22
IUPAC Name[2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butoxy]-trihydroxyphosphanium
SMILESCCCCCCCCc1ccc(CCC(N)(CO)CO[P+](O)(O)O)cc1
InChIInChI=1S/C19H35NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21-24H,2-8,13-16,20H2,1H3/q+1
InChIKeyCGCGFGUOJDITDE-UHFFFAOYSA-N
XLogP2.88
TPSA116.17 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butoxy]-trihydroxyphosphanium?
The IUPAC name of [2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butoxy]-trihydroxyphosphanium (CID 46905530) is [2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butoxy]-trihydroxyphosphanium.
What is the SMILES notation for [2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butoxy]-trihydroxyphosphanium?
The canonical SMILES for [2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butoxy]-trihydroxyphosphanium is CCCCCCCCc1ccc(CCC(N)(CO)CO[P+](O)(O)O)cc1.
What is the InChIKey of [2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butoxy]-trihydroxyphosphanium?
The InChIKey is CGCGFGUOJDITDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21-24H,2-8,13-16,20H2,1H3/q+1.
What are the key properties of [2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butoxy]-trihydroxyphosphanium?
[2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butoxy]-trihydroxyphosphanium has a molecular weight of 388.47 g/mol, XLogP of 2.88, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butoxy]-trihydroxyphosphanium is sourced from PubChem (CID 46905530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).