(benzylamino)-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]-hydroxy-(4-nitrophenoxy)phosphanium;ethylbenzene;S-(2-hydroxyethyl) 2,2-dimethylpropanethioate;methane;(4-nitrophenyl) formate

C43H59N3O12PS2+ — CID 159688118

IUPAC(benzylamino)-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]-hydroxy-(4-nitrophenoxy)phosphanium;ethylbenzene;S-(2-hydroxyethyl) 2,2-dimethylpropanethioate;methane;(4-nitrophenyl) formate
SMILESC.CC(C)(C)C(=O)SCCO.CC(C)(C)C(=O)SCCO[P+](O)(NCc1ccccc1)Oc1ccc([N+](=O)[O-])cc1.CCc1ccccc1.O=COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H26N2O6PS.C8H10.C7H5NO4.C7H14O2S.CH4/c1-20(2,3)19(23)30-14-13-27-29(26,21-15-16-7-5-4-6-8-16)28-18-11-9-17(10-12-18)22(24)25;1-2-8-6-4-3-5-7-8;9-5-12-7-3-1-6(2-4-7)8(10)11;1-7(2,3)6(9)10-5-4-8;/h4-12,21,26H,13-15H2,1-3H3;3-7H,2H2,1H3;1-5H;8H,4-5H2,1-3H3;1H4/q+1;;;;
InChIKeyLYXHXRDPDPZUJY-UHFFFAOYSA-N
MW905.06 g/mol
LogP10.06
Rot. Bonds16

About (benzylamino)-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]-hydroxy-(4-nitrophenoxy)phosphanium;ethylbenzene;S-(2-hydroxyethyl) 2,2-dimethylpropanethioate;methane;(4-nitrophenyl) formate

(benzylamino)-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]-hydroxy-(4-nitrophenoxy)phosphanium;ethylbenzene;S-(2-hydroxyethyl) 2,2-dimethylpropanethioate;methane;(4-nitrophenyl) formate (PubChem CID 159688118) has the molecular formula C43H59N3O12PS2+ and a molecular weight of 905.06 g/mol. Its IUPAC name is (benzylamino)-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]-hydroxy-(4-nitrophenoxy)phosphanium;ethylbenzene;S-(2-hydroxyethyl) 2,2-dimethylpropanethioate;methane;(4-nitrophenyl) formate.

Molecular Properties

Compound Name(benzylamino)-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]-hydroxy-(4-nitrophenoxy)phosphanium;ethylbenzene;S-(2-hydroxyethyl) 2,2-dimethylpropanethioate;methane;(4-nitrophenyl) formate
PubChem CID159688118
Molecular FormulaC43H59N3O12PS2+
Molecular Weight905.06 g/mol
Exact Mass904.33
IUPAC Name(benzylamino)-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]-hydroxy-(4-nitrophenoxy)phosphanium;ethylbenzene;S-(2-hydroxyethyl) 2,2-dimethylpropanethioate;methane;(4-nitrophenyl) formate
SMILESC.CC(C)(C)C(=O)SCCO.CC(C)(C)C(=O)SCCO[P+](O)(NCc1ccccc1)Oc1ccc([N+](=O)[O-])cc1.CCc1ccccc1.O=COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H26N2O6PS.C8H10.C7H5NO4.C7H14O2S.CH4/c1-20(2,3)19(23)30-14-13-27-29(26,21-15-16-7-5-4-6-8-16)28-18-11-9-17(10-12-18)22(24)25;1-2-8-6-4-3-5-7-8;9-5-12-7-3-1-6(2-4-7)8(10)11;1-7(2,3)6(9)10-5-4-8;/h4-12,21,26H,13-15H2,1-3H3;3-7H,2H2,1H3;1-5H;8H,4-5H2,1-3H3;1H4/q+1;;;;
InChIKeyLYXHXRDPDPZUJY-UHFFFAOYSA-N
XLogP10.06
TPSA217.67 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500905.06
LogP ≤ 510.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (benzylamino)-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]-hydroxy-(4-nitrophenoxy)phosphanium;ethylbenzene;S-(2-hydroxyethyl) 2,2-dimethylpropanethioate;methane;(4-nitrophenyl) formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-[2-[(benzylamino)-(4-nitrophenoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 126525314
chloromethane;(4-nitrophenyl) formate
CID 143083318
1-(benzylamino)-3-(4-nitrophenoxy)propan-2-ol
CID 42614705
dibenzyl 2-[(E)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]propanedioate
CID 101430342
1-(benzylamino)-4-(4-nitrophenyl)-1-phenylbut-3-en-2-one
CID 159885753
propan-2-yl (2S)-2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 156688295
(1S)-N-benzyl-1-(4-nitrophenyl)prop-2-en-1-amine
CID 102210440
4,4-dimethyl-6-[(4-nitrophenyl)methylamino]hexanoic acid
CID 65287617
tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-nitrophenyl)methylamino]-1-phenylbutan-2-yl]carbamate
CID 91581123
2-[2-(2-hydroxyethylsulfanyl)propan-2-ylsulfanyl]ethyl (4-nitrophenyl) carbonate
CID 176904897
3,3-dimethyl-1-[(4-nitrophenyl)methylamino]butan-2-ol
CID 111119239
1-ethyl-4-nitrobenzene;1-phenylethylbenzene
CID 145486394

Frequently Asked Questions

What is the IUPAC name of (benzylamino)-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]-hydroxy-(4-nitrophenoxy)phosphanium;ethylbenzene;S-(2-hydroxyethyl) 2,2-dimethylpropanethioate;methane;(4-nitrophenyl) formate?
The IUPAC name of (benzylamino)-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]-hydroxy-(4-nitrophenoxy)phosphanium;ethylbenzene;S-(2-hydroxyethyl) 2,2-dimethylpropanethioate;methane;(4-nitrophenyl) formate (CID 159688118) is (benzylamino)-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]-hydroxy-(4-nitrophenoxy)phosphanium;ethylbenzene;S-(2-hydroxyethyl) 2,2-dimethylpropanethioate;methane;(4-nitrophenyl) formate.
What is the SMILES notation for (benzylamino)-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]-hydroxy-(4-nitrophenoxy)phosphanium;ethylbenzene;S-(2-hydroxyethyl) 2,2-dimethylpropanethioate;methane;(4-nitrophenyl) formate?
The canonical SMILES for (benzylamino)-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]-hydroxy-(4-nitrophenoxy)phosphanium;ethylbenzene;S-(2-hydroxyethyl) 2,2-dimethylpropanethioate;methane;(4-nitrophenyl) formate is C.CC(C)(C)C(=O)SCCO.CC(C)(C)C(=O)SCCO[P+](O)(NCc1ccccc1)Oc1ccc([N+](=O)[O-])cc1.CCc1ccccc1.O=COc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (benzylamino)-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]-hydroxy-(4-nitrophenoxy)phosphanium;ethylbenzene;S-(2-hydroxyethyl) 2,2-dimethylpropanethioate;methane;(4-nitrophenyl) formate?
The InChIKey is LYXHXRDPDPZUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O6PS.C8H10.C7H5NO4.C7H14O2S.CH4/c1-20(2,3)19(23)30-14-13-27-29(26,21-15-16-7-5-4-6-8-16)28-18-11-9-17(10-12-18)22(24)25;1-2-8-6-4-3-5-7-8;9-5-12-7-3-1-6(2-4-7)8(10)11;1-7(2,3)6(9)10-5-4-8;/h4-12,21,26H,13-15H2,1-3H3;3-7H,2H2,1H3;1-5H;8H,4-5H2,1-3H3;1H4/q+1;;;;.
What are the key properties of (benzylamino)-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]-hydroxy-(4-nitrophenoxy)phosphanium;ethylbenzene;S-(2-hydroxyethyl) 2,2-dimethylpropanethioate;methane;(4-nitrophenyl) formate?
(benzylamino)-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]-hydroxy-(4-nitrophenoxy)phosphanium;ethylbenzene;S-(2-hydroxyethyl) 2,2-dimethylpropanethioate;methane;(4-nitrophenyl) formate has a molecular weight of 905.06 g/mol, XLogP of 10.06, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (benzylamino)-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]-hydroxy-(4-nitrophenoxy)phosphanium;ethylbenzene;S-(2-hydroxyethyl) 2,2-dimethylpropanethioate;methane;(4-nitrophenyl) formate is sourced from PubChem (CID 159688118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).