(2,4-dipentoxyphenyl)-oxophosphanium;bis(2,4,6-trimethylbenzohydrazide)

C36H54N4O5P+ — CID 158989096

IUPAC(2,4-dipentoxyphenyl)-oxophosphanium;bis(2,4,6-trimethylbenzohydrazide)
SMILESCCCCCOc1ccc([PH+]=O)c(OCCCCC)c1.Cc1cc(C)c(C(=O)NN)c(C)c1.Cc1cc(C)c(C(=O)NN)c(C)c1
InChIInChI=1S/C16H25O3P.2C10H14N2O/c1-3-5-7-11-18-14-9-10-16(20-17)15(13-14)19-12-8-6-4-2;2*1-6-4-7(2)9(8(3)5-6)10(13)12-11/h9-10,13H,3-8,11-12H2,1-2H3;2*4-5H,11H2,1-3H3,(H,12,13)/p+1
InChIKeyJPYDHRLIFYMCLX-UHFFFAOYSA-O
MW653.83 g/mol
LogP6.90
Rot. Bonds13

About (2,4-dipentoxyphenyl)-oxophosphanium;bis(2,4,6-trimethylbenzohydrazide)

(2,4-dipentoxyphenyl)-oxophosphanium;bis(2,4,6-trimethylbenzohydrazide) (PubChem CID 158989096) has the molecular formula C36H54N4O5P+ and a molecular weight of 653.83 g/mol. Its IUPAC name is (2,4-dipentoxyphenyl)-oxophosphanium;bis(2,4,6-trimethylbenzohydrazide).

Molecular Properties

Compound Name(2,4-dipentoxyphenyl)-oxophosphanium;bis(2,4,6-trimethylbenzohydrazide)
PubChem CID158989096
Molecular FormulaC36H54N4O5P+
Molecular Weight653.83 g/mol
Exact Mass653.38
IUPAC Name(2,4-dipentoxyphenyl)-oxophosphanium;bis(2,4,6-trimethylbenzohydrazide)
SMILESCCCCCOc1ccc([PH+]=O)c(OCCCCC)c1.Cc1cc(C)c(C(=O)NN)c(C)c1.Cc1cc(C)c(C(=O)NN)c(C)c1
InChIInChI=1S/C16H25O3P.2C10H14N2O/c1-3-5-7-11-18-14-9-10-16(20-17)15(13-14)19-12-8-6-4-2;2*1-6-4-7(2)9(8(3)5-6)10(13)12-11/h9-10,13H,3-8,11-12H2,1-2H3;2*4-5H,11H2,1-3H3,(H,12,13)/p+1
InChIKeyJPYDHRLIFYMCLX-UHFFFAOYSA-O
XLogP6.90
TPSA145.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.83
LogP ≤ 56.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2,4-dipentoxyphenyl)-oxo-(2,4,6-trimethylbenzoyl)phosphanium
CID 66605933
[(2,4-dibutoxyphenoxy)-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 159387722
lithium (2,4-dibutoxyphenyl)phosphanyl-(2,4,6-trimethylphenyl)methanone
CID 18513784
4-pentoxybenzohydrazide
CID 2727702
ethyl 4-decoxy-2-hexoxybenzoate
CID 141156518
4-pentoxy-N-(2,4,6-trimethylphenyl)benzamide
CID 4935004
lithium;hydride;(2,4,6-trimethylphenyl)-(2,4,6-tripentoxyphenyl)phosphanylmethanone
CID 173244414
lithium (4-pentoxyphenyl)phosphanyl-(2,4,6-trimethylphenyl)methanone
CID 18514482
3-pentoxybenzohydrazide
CID 54793157
4-decoxy-2-hexoxybenzoic acid
CID 141156533
3-heptoxybenzohydrazide
CID 54793165
3-hexoxybenzohydrazide
CID 54793158

Frequently Asked Questions

What is the IUPAC name of (2,4-dipentoxyphenyl)-oxophosphanium;bis(2,4,6-trimethylbenzohydrazide)?
The IUPAC name of (2,4-dipentoxyphenyl)-oxophosphanium;bis(2,4,6-trimethylbenzohydrazide) (CID 158989096) is (2,4-dipentoxyphenyl)-oxophosphanium;bis(2,4,6-trimethylbenzohydrazide).
What is the SMILES notation for (2,4-dipentoxyphenyl)-oxophosphanium;bis(2,4,6-trimethylbenzohydrazide)?
The canonical SMILES for (2,4-dipentoxyphenyl)-oxophosphanium;bis(2,4,6-trimethylbenzohydrazide) is CCCCCOc1ccc([PH+]=O)c(OCCCCC)c1.Cc1cc(C)c(C(=O)NN)c(C)c1.Cc1cc(C)c(C(=O)NN)c(C)c1.
What is the InChIKey of (2,4-dipentoxyphenyl)-oxophosphanium;bis(2,4,6-trimethylbenzohydrazide)?
The InChIKey is JPYDHRLIFYMCLX-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H25O3P.2C10H14N2O/c1-3-5-7-11-18-14-9-10-16(20-17)15(13-14)19-12-8-6-4-2;2*1-6-4-7(2)9(8(3)5-6)10(13)12-11/h9-10,13H,3-8,11-12H2,1-2H3;2*4-5H,11H2,1-3H3,(H,12,13)/p+1.
What are the key properties of (2,4-dipentoxyphenyl)-oxophosphanium;bis(2,4,6-trimethylbenzohydrazide)?
(2,4-dipentoxyphenyl)-oxophosphanium;bis(2,4,6-trimethylbenzohydrazide) has a molecular weight of 653.83 g/mol, XLogP of 6.90, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dipentoxyphenyl)-oxophosphanium;bis(2,4,6-trimethylbenzohydrazide) is sourced from PubChem (CID 158989096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).