[4-amino-4-(4-methylphenyl)hexan-3-yl]oxy-hydroxy-oxophosphanium

C13H21NO3P+ — CID 174747844

IUPAC[4-amino-4-(4-methylphenyl)hexan-3-yl]oxy-hydroxy-oxophosphanium
SMILESCCC(O[P+](=O)O)C(N)(CC)c1ccc(C)cc1
InChIInChI=1S/C13H20NO3P/c1-4-12(17-18(15)16)13(14,5-2)11-8-6-10(3)7-9-11/h6-9,12H,4-5,14H2,1-3H3/p+1
InChIKeyCISSDGDKJBBHLW-UHFFFAOYSA-O
MW270.29 g/mol
LogP3.00
Rot. Bonds6

About [4-amino-4-(4-methylphenyl)hexan-3-yl]oxy-hydroxy-oxophosphanium

[4-amino-4-(4-methylphenyl)hexan-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 174747844) has the molecular formula C13H21NO3P+ and a molecular weight of 270.29 g/mol. Its IUPAC name is [4-amino-4-(4-methylphenyl)hexan-3-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[4-amino-4-(4-methylphenyl)hexan-3-yl]oxy-hydroxy-oxophosphanium
PubChem CID174747844
Molecular FormulaC13H21NO3P+
Molecular Weight270.29 g/mol
Exact Mass270.13
IUPAC Name[4-amino-4-(4-methylphenyl)hexan-3-yl]oxy-hydroxy-oxophosphanium
SMILESCCC(O[P+](=O)O)C(N)(CC)c1ccc(C)cc1
InChIInChI=1S/C13H20NO3P/c1-4-12(17-18(15)16)13(14,5-2)11-8-6-10(3)7-9-11/h6-9,12H,4-5,14H2,1-3H3/p+1
InChIKeyCISSDGDKJBBHLW-UHFFFAOYSA-O
XLogP3.00
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-amino-4-(4-methylphenyl)hexan-3-yl]oxy-hydroxy-oxophosphanium?
The IUPAC name of [4-amino-4-(4-methylphenyl)hexan-3-yl]oxy-hydroxy-oxophosphanium (CID 174747844) is [4-amino-4-(4-methylphenyl)hexan-3-yl]oxy-hydroxy-oxophosphanium.
What is the SMILES notation for [4-amino-4-(4-methylphenyl)hexan-3-yl]oxy-hydroxy-oxophosphanium?
The canonical SMILES for [4-amino-4-(4-methylphenyl)hexan-3-yl]oxy-hydroxy-oxophosphanium is CCC(O[P+](=O)O)C(N)(CC)c1ccc(C)cc1.
What is the InChIKey of [4-amino-4-(4-methylphenyl)hexan-3-yl]oxy-hydroxy-oxophosphanium?
The InChIKey is CISSDGDKJBBHLW-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H20NO3P/c1-4-12(17-18(15)16)13(14,5-2)11-8-6-10(3)7-9-11/h6-9,12H,4-5,14H2,1-3H3/p+1.
What are the key properties of [4-amino-4-(4-methylphenyl)hexan-3-yl]oxy-hydroxy-oxophosphanium?
[4-amino-4-(4-methylphenyl)hexan-3-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 270.29 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-4-(4-methylphenyl)hexan-3-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 174747844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).