tris(diethylamino)-(1,4-dihydroxynaphthalen-2-yl)phosphanium

C22H37N3O2P+ — CID 3640954

IUPACtris(diethylamino)-(1,4-dihydroxynaphthalen-2-yl)phosphanium
SMILESCCN(CC)[P+](c1cc(O)c2ccccc2c1O)(N(CC)CC)N(CC)CC
InChIInChI=1S/C22H36N3O2P/c1-7-23(8-2)28(24(9-3)10-4,25(11-5)12-6)21-17-20(26)18-15-13-14-16-19(18)22(21)27/h13-17H,7-12H2,1-6H3,(H-,26,27)/p+1
InChIKeyHPUYFCQLUQYTBN-UHFFFAOYSA-O
MW406.53 g/mol
LogP4.66
Rot. Bonds10

About tris(diethylamino)-(1,4-dihydroxynaphthalen-2-yl)phosphanium

tris(diethylamino)-(1,4-dihydroxynaphthalen-2-yl)phosphanium (PubChem CID 3640954) has the molecular formula C22H37N3O2P+ and a molecular weight of 406.53 g/mol. Its IUPAC name is tris(diethylamino)-(1,4-dihydroxynaphthalen-2-yl)phosphanium.

Molecular Properties

Compound Nametris(diethylamino)-(1,4-dihydroxynaphthalen-2-yl)phosphanium
PubChem CID3640954
Molecular FormulaC22H37N3O2P+
Molecular Weight406.53 g/mol
Exact Mass406.26
IUPAC Nametris(diethylamino)-(1,4-dihydroxynaphthalen-2-yl)phosphanium
SMILESCCN(CC)[P+](c1cc(O)c2ccccc2c1O)(N(CC)CC)N(CC)CC
InChIInChI=1S/C22H36N3O2P/c1-7-23(8-2)28(24(9-3)10-4,25(11-5)12-6)21-17-20(26)18-15-13-14-16-19(18)22(21)27/h13-17H,7-12H2,1-6H3,(H-,26,27)/p+1
InChIKeyHPUYFCQLUQYTBN-UHFFFAOYSA-O
XLogP4.66
TPSA50.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(diethylamino)-(1,4-dihydroxynaphthalen-2-yl)phosphanium?
The IUPAC name of tris(diethylamino)-(1,4-dihydroxynaphthalen-2-yl)phosphanium (CID 3640954) is tris(diethylamino)-(1,4-dihydroxynaphthalen-2-yl)phosphanium.
What is the SMILES notation for tris(diethylamino)-(1,4-dihydroxynaphthalen-2-yl)phosphanium?
The canonical SMILES for tris(diethylamino)-(1,4-dihydroxynaphthalen-2-yl)phosphanium is CCN(CC)[P+](c1cc(O)c2ccccc2c1O)(N(CC)CC)N(CC)CC.
What is the InChIKey of tris(diethylamino)-(1,4-dihydroxynaphthalen-2-yl)phosphanium?
The InChIKey is HPUYFCQLUQYTBN-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H36N3O2P/c1-7-23(8-2)28(24(9-3)10-4,25(11-5)12-6)21-17-20(26)18-15-13-14-16-19(18)22(21)27/h13-17H,7-12H2,1-6H3,(H-,26,27)/p+1.
What are the key properties of tris(diethylamino)-(1,4-dihydroxynaphthalen-2-yl)phosphanium?
tris(diethylamino)-(1,4-dihydroxynaphthalen-2-yl)phosphanium has a molecular weight of 406.53 g/mol, XLogP of 4.66, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tris(diethylamino)-(1,4-dihydroxynaphthalen-2-yl)phosphanium is sourced from PubChem (CID 3640954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).