bis(diethylamino)-[5-(dimethylaminomethylideneamino)-3-methyl-1-phenylpyrazol-4-yl]-methylphosphanium

C22H38N6P+ — CID 23876183

IUPACbis(diethylamino)-[5-(dimethylaminomethylideneamino)-3-methyl-1-phenylpyrazol-4-yl]-methylphosphanium
SMILESCCN(CC)[P+](C)(c1c(C)nn(-c2ccccc2)c1N=CN(C)C)N(CC)CC
InChIInChI=1S/C22H38N6P/c1-9-26(10-2)29(8,27(11-3)12-4)21-19(5)24-28(20-16-14-13-15-17-20)22(21)23-18-25(6)7/h13-18H,9-12H2,1-8H3/q+1
InChIKeyRNVQXBTZZGJLDP-UHFFFAOYSA-N
MW417.56 g/mol
LogP4.19
Rot. Bonds10

About bis(diethylamino)-[5-(dimethylaminomethylideneamino)-3-methyl-1-phenylpyrazol-4-yl]-methylphosphanium

bis(diethylamino)-[5-(dimethylaminomethylideneamino)-3-methyl-1-phenylpyrazol-4-yl]-methylphosphanium (PubChem CID 23876183) has the molecular formula C22H38N6P+ and a molecular weight of 417.56 g/mol. Its IUPAC name is bis(diethylamino)-[5-(dimethylaminomethylideneamino)-3-methyl-1-phenylpyrazol-4-yl]-methylphosphanium.

Molecular Properties

Compound Namebis(diethylamino)-[5-(dimethylaminomethylideneamino)-3-methyl-1-phenylpyrazol-4-yl]-methylphosphanium
PubChem CID23876183
Molecular FormulaC22H38N6P+
Molecular Weight417.56 g/mol
Exact Mass417.29
IUPAC Namebis(diethylamino)-[5-(dimethylaminomethylideneamino)-3-methyl-1-phenylpyrazol-4-yl]-methylphosphanium
SMILESCCN(CC)[P+](C)(c1c(C)nn(-c2ccccc2)c1N=CN(C)C)N(CC)CC
InChIInChI=1S/C22H38N6P/c1-9-26(10-2)29(8,27(11-3)12-4)21-19(5)24-28(20-16-14-13-15-17-20)22(21)23-18-25(6)7/h13-18H,9-12H2,1-8H3/q+1
InChIKeyRNVQXBTZZGJLDP-UHFFFAOYSA-N
XLogP4.19
TPSA39.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(diethylamino)-[5-(dimethylaminomethylideneamino)-3-methyl-1-phenylpyrazol-4-yl]-methylphosphanium?
The IUPAC name of bis(diethylamino)-[5-(dimethylaminomethylideneamino)-3-methyl-1-phenylpyrazol-4-yl]-methylphosphanium (CID 23876183) is bis(diethylamino)-[5-(dimethylaminomethylideneamino)-3-methyl-1-phenylpyrazol-4-yl]-methylphosphanium.
What is the SMILES notation for bis(diethylamino)-[5-(dimethylaminomethylideneamino)-3-methyl-1-phenylpyrazol-4-yl]-methylphosphanium?
The canonical SMILES for bis(diethylamino)-[5-(dimethylaminomethylideneamino)-3-methyl-1-phenylpyrazol-4-yl]-methylphosphanium is CCN(CC)[P+](C)(c1c(C)nn(-c2ccccc2)c1N=CN(C)C)N(CC)CC.
What is the InChIKey of bis(diethylamino)-[5-(dimethylaminomethylideneamino)-3-methyl-1-phenylpyrazol-4-yl]-methylphosphanium?
The InChIKey is RNVQXBTZZGJLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N6P/c1-9-26(10-2)29(8,27(11-3)12-4)21-19(5)24-28(20-16-14-13-15-17-20)22(21)23-18-25(6)7/h13-18H,9-12H2,1-8H3/q+1.
What are the key properties of bis(diethylamino)-[5-(dimethylaminomethylideneamino)-3-methyl-1-phenylpyrazol-4-yl]-methylphosphanium?
bis(diethylamino)-[5-(dimethylaminomethylideneamino)-3-methyl-1-phenylpyrazol-4-yl]-methylphosphanium has a molecular weight of 417.56 g/mol, XLogP of 4.19, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(diethylamino)-[5-(dimethylaminomethylideneamino)-3-methyl-1-phenylpyrazol-4-yl]-methylphosphanium is sourced from PubChem (CID 23876183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).