2-[4-[1-[benzyl(methyl)amino]-2-oxoethyl]phenoxy]pentan-2-yl-[methyl-[[4-(3-methylhexan-3-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium

C36H49N3O3PS+ — CID 91416952

IUPAC2-[4-[1-[benzyl(methyl)amino]-2-oxoethyl]phenoxy]pentan-2-yl-[methyl-[[4-(3-methylhexan-3-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium
SMILESCCCC(C)(CC)Oc1ccc(C=NN(C)[P+](=S)C(C)(CCC)Oc2ccc(C(C=O)N(C)Cc3ccccc3)cc2)cc1
InChIInChI=1S/C36H49N3O3PS/c1-8-24-35(4,10-3)41-32-20-16-29(17-21-32)26-37-39(7)43(44)36(5,25-9-2)42-33-22-18-31(19-23-33)34(28-40)38(6)27-30-14-12-11-13-15-30/h11-23,26,28,34H,8-10,24-25,27H2,1-7H3/q+1
InChIKeyVHIUIFMBKYSEDL-UHFFFAOYSA-N
MW634.85 g/mol
LogP9.13
Rot. Bonds18

About 2-[4-[1-[benzyl(methyl)amino]-2-oxoethyl]phenoxy]pentan-2-yl-[methyl-[[4-(3-methylhexan-3-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium

2-[4-[1-[benzyl(methyl)amino]-2-oxoethyl]phenoxy]pentan-2-yl-[methyl-[[4-(3-methylhexan-3-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium (PubChem CID 91416952) has the molecular formula C36H49N3O3PS+ and a molecular weight of 634.85 g/mol. Its IUPAC name is 2-[4-[1-[benzyl(methyl)amino]-2-oxoethyl]phenoxy]pentan-2-yl-[methyl-[[4-(3-methylhexan-3-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium.

Molecular Properties

Compound Name2-[4-[1-[benzyl(methyl)amino]-2-oxoethyl]phenoxy]pentan-2-yl-[methyl-[[4-(3-methylhexan-3-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium
PubChem CID91416952
Molecular FormulaC36H49N3O3PS+
Molecular Weight634.85 g/mol
Exact Mass634.32
IUPAC Name2-[4-[1-[benzyl(methyl)amino]-2-oxoethyl]phenoxy]pentan-2-yl-[methyl-[[4-(3-methylhexan-3-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium
SMILESCCCC(C)(CC)Oc1ccc(C=NN(C)[P+](=S)C(C)(CCC)Oc2ccc(C(C=O)N(C)Cc3ccccc3)cc2)cc1
InChIInChI=1S/C36H49N3O3PS/c1-8-24-35(4,10-3)41-32-20-16-29(17-21-32)26-37-39(7)43(44)36(5,25-9-2)42-33-22-18-31(19-23-33)34(28-40)38(6)27-30-14-12-11-13-15-30/h11-23,26,28,34H,8-10,24-25,27H2,1-7H3/q+1
InChIKeyVHIUIFMBKYSEDL-UHFFFAOYSA-N
XLogP9.13
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.85
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[[(E)-[4-(2-azidoheptan-2-yloxy)phenyl]methylideneamino]-methylamino]-[2-[4-[(E)-[methyl-[2-[4-(phosphonomethyl)phenoxy]pentan-2-yl-sulfanylidenephosphaniumyl]hydrazinylidene]methyl]phenoxy]pentan-2-yl]-sulfanylidenephosphanium
CID 89365044
3-[4-(1-hydroxyethyl)phenoxy]hexan-3-yl-[methyl-[[4-(2-methylbutan-2-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium
CID 91587240
[[(E)-[4-[2-[amino-[amino(aminophosphanyl)phosphanyl]phosphanyl]pentan-2-yloxy]phenyl]methylideneamino]-methylamino]-[2-[4-[(E)-[[2-(4-formylphenoxy)propan-2-yl-sulfanylidenephosphaniumyl]-methylhydrazinylidene]methyl]phenoxy]pentan-2-yl]-sulfanylidenephosphanium
CID 88895581
[[(E)-(4-ethoxyphenyl)methylideneamino]-methylamino]-[2-[4-[methylamino(phosphoroso)methyl]phenoxy]butan-2-yl]-sulfanylidenephosphanium
CID 138483704
2-[4-[[[2-diethylphosphoryl-2-[ethyl(methyl)phosphoryl]ethyl]-methylhydrazinylidene]methyl]phenoxy]hexan-2-yl-[methyl-[[4-(2-methylheptan-2-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium
CID 90969374
[[(E)-[4-(2-azidoheptan-2-yloxy)phenyl]methylideneamino]-methylamino]-[2-[4-[(E)-[methyl-[2-[4-[(E)-[methyl-[2-[4-(phosphonomethyl)phenoxy]propan-2-yl-sulfanylidenephosphaniumyl]hydrazinylidene]methyl]phenoxy]hexan-2-yl-sulfanylidenephosphaniumyl]hydrazinylidene]methyl]phenoxy]propan-2-yl]-sulfanylidenephosphanium
CID 89365045
[[(E)-[4-[2-[amino-[amino(aminophosphanyl)phosphanyl]phosphanyl]pentan-2-yloxy]phenyl]methylideneamino]-methylamino]-[2-[4-[(E)-[[2-[4-[(E)-2-(2-methoxy-1,3,2-dioxaphosphetan-2-ium-2-yl)ethenyl]phenoxy]butan-2-yl-sulfanylidenephosphaniumyl]-methylhydrazinylidene]methyl]phenoxy]pentan-2-yl]-sulfanylidenephosphanium
CID 88895549
N-benzyl-N-[(4-butoxyphenyl)methylideneamino]aniline
CID 4188991
[4-[[benzyl(dimethoxyphosphanylmethyl)amino]-dimethoxyphosphanylmethyl]phenoxy]-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium
CID 172967184
2-[4-[[bis[4-(2-aminoethyl)phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenyl]propan-2-yl-[methyl-[[4-(2-methylbutan-2-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium
CID 123860301
(2R)-2-[benzyl-[(1R)-1-phenylethyl]amino]-2-phenylacetaldehyde
CID 101191724
[4-[2-[4-(3-methylhexan-3-yloxy)phenyl]propan-2-yl]phenyl] 2,2-dimethylbutanoate
CID 138525295

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[benzyl(methyl)amino]-2-oxoethyl]phenoxy]pentan-2-yl-[methyl-[[4-(3-methylhexan-3-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium?
The IUPAC name of 2-[4-[1-[benzyl(methyl)amino]-2-oxoethyl]phenoxy]pentan-2-yl-[methyl-[[4-(3-methylhexan-3-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium (CID 91416952) is 2-[4-[1-[benzyl(methyl)amino]-2-oxoethyl]phenoxy]pentan-2-yl-[methyl-[[4-(3-methylhexan-3-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium.
What is the SMILES notation for 2-[4-[1-[benzyl(methyl)amino]-2-oxoethyl]phenoxy]pentan-2-yl-[methyl-[[4-(3-methylhexan-3-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium?
The canonical SMILES for 2-[4-[1-[benzyl(methyl)amino]-2-oxoethyl]phenoxy]pentan-2-yl-[methyl-[[4-(3-methylhexan-3-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium is CCCC(C)(CC)Oc1ccc(C=NN(C)[P+](=S)C(C)(CCC)Oc2ccc(C(C=O)N(C)Cc3ccccc3)cc2)cc1.
What is the InChIKey of 2-[4-[1-[benzyl(methyl)amino]-2-oxoethyl]phenoxy]pentan-2-yl-[methyl-[[4-(3-methylhexan-3-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium?
The InChIKey is VHIUIFMBKYSEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N3O3PS/c1-8-24-35(4,10-3)41-32-20-16-29(17-21-32)26-37-39(7)43(44)36(5,25-9-2)42-33-22-18-31(19-23-33)34(28-40)38(6)27-30-14-12-11-13-15-30/h11-23,26,28,34H,8-10,24-25,27H2,1-7H3/q+1.
What are the key properties of 2-[4-[1-[benzyl(methyl)amino]-2-oxoethyl]phenoxy]pentan-2-yl-[methyl-[[4-(3-methylhexan-3-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium?
2-[4-[1-[benzyl(methyl)amino]-2-oxoethyl]phenoxy]pentan-2-yl-[methyl-[[4-(3-methylhexan-3-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium has a molecular weight of 634.85 g/mol, XLogP of 9.13, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[benzyl(methyl)amino]-2-oxoethyl]phenoxy]pentan-2-yl-[methyl-[[4-(3-methylhexan-3-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium is sourced from PubChem (CID 91416952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).