[2-amino-4-(3-cyano-4-octoxyphenyl)-2-(hydroxymethyl)butoxy]-oxophosphanium

C20H32N2O4P+ — CID 173070375

IUPAC[2-amino-4-(3-cyano-4-octoxyphenyl)-2-(hydroxymethyl)butoxy]-oxophosphanium
SMILESCCCCCCCCOc1ccc(CCC(N)(CO)CO[PH+]=O)cc1C#N
InChIInChI=1S/C20H32N2O4P/c1-2-3-4-5-6-7-12-25-19-9-8-17(13-18(19)14-21)10-11-20(22,15-23)16-26-27-24/h8-9,13,23,27H,2-7,10-12,15-16,22H2,1H3/q+1
InChIKeyMOMLFWOXLQGDQT-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.88
Rot. Bonds15

About [2-amino-4-(3-cyano-4-octoxyphenyl)-2-(hydroxymethyl)butoxy]-oxophosphanium

[2-amino-4-(3-cyano-4-octoxyphenyl)-2-(hydroxymethyl)butoxy]-oxophosphanium (PubChem CID 173070375) has the molecular formula C20H32N2O4P+ and a molecular weight of 395.46 g/mol. Its IUPAC name is [2-amino-4-(3-cyano-4-octoxyphenyl)-2-(hydroxymethyl)butoxy]-oxophosphanium.

Molecular Properties

Compound Name[2-amino-4-(3-cyano-4-octoxyphenyl)-2-(hydroxymethyl)butoxy]-oxophosphanium
PubChem CID173070375
Molecular FormulaC20H32N2O4P+
Molecular Weight395.46 g/mol
Exact Mass395.21
IUPAC Name[2-amino-4-(3-cyano-4-octoxyphenyl)-2-(hydroxymethyl)butoxy]-oxophosphanium
SMILESCCCCCCCCOc1ccc(CCC(N)(CO)CO[PH+]=O)cc1C#N
InChIInChI=1S/C20H32N2O4P/c1-2-3-4-5-6-7-12-25-19-9-8-17(13-18(19)14-21)10-11-20(22,15-23)16-26-27-24/h8-9,13,23,27H,2-7,10-12,15-16,22H2,1H3/q+1
InChIKeyMOMLFWOXLQGDQT-UHFFFAOYSA-N
XLogP3.88
TPSA105.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.88
H-Bond Donors ≤ 52
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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Related Compounds

[2-amino-4-(3-cyano-4-octoxyphenyl)-2-(hydroxymethyl)butyl]oxidanium
CID 143486220
5-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]-2-[3-(3-methylphenyl)propoxy]benzonitrile
CID 59407522
(4-butyl-2-cyanophenyl) 3-cyano-4-heptoxybenzoate
CID 20571554
2-amino-2-ethyl-4-(4-heptoxy-3-methylphenyl)butan-1-ol
CID 71070887
[2-amino-2-(hydroxymethyl)-4-[3-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenyl]propoxy]phenyl]butoxy]-oxophosphanium
CID 172996989
2-amino-2-[2-(4-tridecoxyphenyl)ethyl]propane-1,3-diol
CID 11223128
2-amino-2-[2-(4-hexoxyphenyl)ethyl]propane-1,3-diol
CID 11483309
(4-pentylphenyl) 3-cyano-4-octoxybenzoate
CID 71386439
[2-amino-2-(hydroxymethyl)-4-[4-(2-naphthalen-2-ylethoxy)-3-(trifluoromethyl)phenyl]butoxy]-oxophosphanium
CID 172997113
2-amino-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-2-methylbutan-1-ol;ethane
CID 143486219
2-amino-2-[2-(6-pentoxynaphthalen-2-yl)ethyl]propane-1,3-diol
CID 58709703
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;hydrate
CID 46203920

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(3-cyano-4-octoxyphenyl)-2-(hydroxymethyl)butoxy]-oxophosphanium?
The IUPAC name of [2-amino-4-(3-cyano-4-octoxyphenyl)-2-(hydroxymethyl)butoxy]-oxophosphanium (CID 173070375) is [2-amino-4-(3-cyano-4-octoxyphenyl)-2-(hydroxymethyl)butoxy]-oxophosphanium.
What is the SMILES notation for [2-amino-4-(3-cyano-4-octoxyphenyl)-2-(hydroxymethyl)butoxy]-oxophosphanium?
The canonical SMILES for [2-amino-4-(3-cyano-4-octoxyphenyl)-2-(hydroxymethyl)butoxy]-oxophosphanium is CCCCCCCCOc1ccc(CCC(N)(CO)CO[PH+]=O)cc1C#N.
What is the InChIKey of [2-amino-4-(3-cyano-4-octoxyphenyl)-2-(hydroxymethyl)butoxy]-oxophosphanium?
The InChIKey is MOMLFWOXLQGDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O4P/c1-2-3-4-5-6-7-12-25-19-9-8-17(13-18(19)14-21)10-11-20(22,15-23)16-26-27-24/h8-9,13,23,27H,2-7,10-12,15-16,22H2,1H3/q+1.
What are the key properties of [2-amino-4-(3-cyano-4-octoxyphenyl)-2-(hydroxymethyl)butoxy]-oxophosphanium?
[2-amino-4-(3-cyano-4-octoxyphenyl)-2-(hydroxymethyl)butoxy]-oxophosphanium has a molecular weight of 395.46 g/mol, XLogP of 3.88, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(3-cyano-4-octoxyphenyl)-2-(hydroxymethyl)butoxy]-oxophosphanium is sourced from PubChem (CID 173070375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).