butyl(oxo)phosphanium;3-[(2,6-dimethoxyphenyl)-phenylmethyl]-2,4,6-trimethylbenzohydrazide

C29H38N2O4P+ — CID 160620295

IUPACbutyl(oxo)phosphanium;3-[(2,6-dimethoxyphenyl)-phenylmethyl]-2,4,6-trimethylbenzohydrazide
SMILESCCCC[PH+]=O.COc1cccc(OC)c1C(c1ccccc1)c1c(C)cc(C)c(C(=O)NN)c1C
InChIInChI=1S/C25H28N2O3.C4H9OP/c1-15-14-16(2)22(25(28)27-26)17(3)21(15)23(18-10-7-6-8-11-18)24-19(29-4)12-9-13-20(24)30-5;1-2-3-4-6-5/h6-14,23H,26H2,1-5H3,(H,27,28);2-4H2,1H3/p+1
InChIKeyRGPSHOJKXIEKQD-UHFFFAOYSA-O
MW509.61 g/mol
LogP6.22
Rot. Bonds9

About butyl(oxo)phosphanium;3-[(2,6-dimethoxyphenyl)-phenylmethyl]-2,4,6-trimethylbenzohydrazide

butyl(oxo)phosphanium;3-[(2,6-dimethoxyphenyl)-phenylmethyl]-2,4,6-trimethylbenzohydrazide (PubChem CID 160620295) has the molecular formula C29H38N2O4P+ and a molecular weight of 509.61 g/mol. Its IUPAC name is butyl(oxo)phosphanium;3-[(2,6-dimethoxyphenyl)-phenylmethyl]-2,4,6-trimethylbenzohydrazide.

Molecular Properties

Compound Namebutyl(oxo)phosphanium;3-[(2,6-dimethoxyphenyl)-phenylmethyl]-2,4,6-trimethylbenzohydrazide
PubChem CID160620295
Molecular FormulaC29H38N2O4P+
Molecular Weight509.61 g/mol
Exact Mass509.26
IUPAC Namebutyl(oxo)phosphanium;3-[(2,6-dimethoxyphenyl)-phenylmethyl]-2,4,6-trimethylbenzohydrazide
SMILESCCCC[PH+]=O.COc1cccc(OC)c1C(c1ccccc1)c1c(C)cc(C)c(C(=O)NN)c1C
InChIInChI=1S/C25H28N2O3.C4H9OP/c1-15-14-16(2)22(25(28)27-26)17(3)21(15)23(18-10-7-6-8-11-18)24-19(29-4)12-9-13-20(24)30-5;1-2-3-4-6-5/h6-14,23H,26H2,1-5H3,(H,27,28);2-4H2,1H3/p+1
InChIKeyRGPSHOJKXIEKQD-UHFFFAOYSA-O
XLogP6.22
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.61
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2,6-dimethoxybenzohydrazide
CID 2806104
methyl 3-benzhydryl-6-hydroxy-2,4-dimethylbenzoate
CID 102283436
ethyl 3-(2,6-dimethoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 159475443
3-(2,6-dimethoxyphenyl)-3-phenylpropanoic acid
CID 175042356
methyl 3-oxo-2-phenyl-3-(2,3,4,6-tetramethylphenyl)propanoate;phosphane
CID 157104777
2-methoxybenzohydrazide
CID 24051
1-(2-methoxy-6-methylphenyl)pentan-1-one
CID 83950102
3-methoxy-2-methylbenzohydrazide
CID 45091273
ethyl 2-amino-2-(2,6-dimethoxyphenyl)acetate;hydrochloride
CID 121002575
N-[(2,6-dimethoxyphenyl)-phenylmethyl]ethanamine
CID 43489150
2-(2-methoxy-4,6-dimethylphenyl)hexanoic acid
CID 106681199
ethyl 2-(2-methoxyanilino)-2-phenylacetate
CID 13004503

Frequently Asked Questions

What is the IUPAC name of butyl(oxo)phosphanium;3-[(2,6-dimethoxyphenyl)-phenylmethyl]-2,4,6-trimethylbenzohydrazide?
The IUPAC name of butyl(oxo)phosphanium;3-[(2,6-dimethoxyphenyl)-phenylmethyl]-2,4,6-trimethylbenzohydrazide (CID 160620295) is butyl(oxo)phosphanium;3-[(2,6-dimethoxyphenyl)-phenylmethyl]-2,4,6-trimethylbenzohydrazide.
What is the SMILES notation for butyl(oxo)phosphanium;3-[(2,6-dimethoxyphenyl)-phenylmethyl]-2,4,6-trimethylbenzohydrazide?
The canonical SMILES for butyl(oxo)phosphanium;3-[(2,6-dimethoxyphenyl)-phenylmethyl]-2,4,6-trimethylbenzohydrazide is CCCC[PH+]=O.COc1cccc(OC)c1C(c1ccccc1)c1c(C)cc(C)c(C(=O)NN)c1C.
What is the InChIKey of butyl(oxo)phosphanium;3-[(2,6-dimethoxyphenyl)-phenylmethyl]-2,4,6-trimethylbenzohydrazide?
The InChIKey is RGPSHOJKXIEKQD-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H28N2O3.C4H9OP/c1-15-14-16(2)22(25(28)27-26)17(3)21(15)23(18-10-7-6-8-11-18)24-19(29-4)12-9-13-20(24)30-5;1-2-3-4-6-5/h6-14,23H,26H2,1-5H3,(H,27,28);2-4H2,1H3/p+1.
What are the key properties of butyl(oxo)phosphanium;3-[(2,6-dimethoxyphenyl)-phenylmethyl]-2,4,6-trimethylbenzohydrazide?
butyl(oxo)phosphanium;3-[(2,6-dimethoxyphenyl)-phenylmethyl]-2,4,6-trimethylbenzohydrazide has a molecular weight of 509.61 g/mol, XLogP of 6.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl(oxo)phosphanium;3-[(2,6-dimethoxyphenyl)-phenylmethyl]-2,4,6-trimethylbenzohydrazide is sourced from PubChem (CID 160620295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).