ethane;[2-(2-ethylbutoxy)-2-oxoethyl]azanium;2-ethylbutyl 2-[[[[2-(2-ethylbutoxy)-2-oxoethyl]amino]-(4-nitrophenoxy)phosphoryl]amino]acetate;chloride

C32H60ClN4O10P — CID 167656812

IUPACethane;[2-(2-ethylbutoxy)-2-oxoethyl]azanium;2-ethylbutyl 2-[[[[2-(2-ethylbutoxy)-2-oxoethyl]amino]-(4-nitrophenoxy)phosphoryl]amino]acetate;chloride
SMILESCC.CCC(CC)COC(=O)CNP(=O)(NCC(=O)OCC(CC)CC)Oc1ccc([N+](=O)[O-])cc1.CCC(CC)COC(=O)C[NH3+].[Cl-]
InChIInChI=1S/C22H36N3O8P.C8H17NO2.C2H6.ClH/c1-5-17(6-2)15-31-21(26)13-23-34(30,24-14-22(27)32-16-18(7-3)8-4)33-20-11-9-19(10-12-20)25(28)29;1-3-7(4-2)6-11-8(10)5-9;1-2;/h9-12,17-18H,5-8,13-16H2,1-4H3,(H2,23,24,30);7H,3-6,9H2,1-2H3;1-2H3;1H
InChIKeyDQTNOMCDAJHYNW-UHFFFAOYSA-N
MW727.28 g/mol
LogP2.46
Rot. Bonds22

About ethane;[2-(2-ethylbutoxy)-2-oxoethyl]azanium;2-ethylbutyl 2-[[[[2-(2-ethylbutoxy)-2-oxoethyl]amino]-(4-nitrophenoxy)phosphoryl]amino]acetate;chloride

ethane;[2-(2-ethylbutoxy)-2-oxoethyl]azanium;2-ethylbutyl 2-[[[[2-(2-ethylbutoxy)-2-oxoethyl]amino]-(4-nitrophenoxy)phosphoryl]amino]acetate;chloride (PubChem CID 167656812) has the molecular formula C32H60ClN4O10P and a molecular weight of 727.28 g/mol. Its IUPAC name is ethane;[2-(2-ethylbutoxy)-2-oxoethyl]azanium;2-ethylbutyl 2-[[[[2-(2-ethylbutoxy)-2-oxoethyl]amino]-(4-nitrophenoxy)phosphoryl]amino]acetate;chloride.

Molecular Properties

Compound Nameethane;[2-(2-ethylbutoxy)-2-oxoethyl]azanium;2-ethylbutyl 2-[[[[2-(2-ethylbutoxy)-2-oxoethyl]amino]-(4-nitrophenoxy)phosphoryl]amino]acetate;chloride
PubChem CID167656812
Molecular FormulaC32H60ClN4O10P
Molecular Weight727.28 g/mol
Exact Mass726.37
IUPAC Nameethane;[2-(2-ethylbutoxy)-2-oxoethyl]azanium;2-ethylbutyl 2-[[[[2-(2-ethylbutoxy)-2-oxoethyl]amino]-(4-nitrophenoxy)phosphoryl]amino]acetate;chloride
SMILESCC.CCC(CC)COC(=O)CNP(=O)(NCC(=O)OCC(CC)CC)Oc1ccc([N+](=O)[O-])cc1.CCC(CC)COC(=O)C[NH3+].[Cl-]
InChIInChI=1S/C22H36N3O8P.C8H17NO2.C2H6.ClH/c1-5-17(6-2)15-31-21(26)13-23-34(30,24-14-22(27)32-16-18(7-3)8-4)33-20-11-9-19(10-12-20)25(28)29;1-3-7(4-2)6-11-8(10)5-9;1-2;/h9-12,17-18H,5-8,13-16H2,1-4H3,(H2,23,24,30);7H,3-6,9H2,1-2H3;1-2H3;1H
InChIKeyDQTNOMCDAJHYNW-UHFFFAOYSA-N
XLogP2.46
TPSA200.04 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500727.28
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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'}

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Related Compounds

methyl (2S)-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 156835206
2-ethylbutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 121304098
[(2S)-2-[bis(4-nitrophenoxy)phosphorylamino]propyl] 2-methylpropanoate
CID 118966296
1-[2-(bromomethyl)butoxy]-4-nitrobenzene
CID 64994794
ethyl (2S)-2-[[chloro-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 58664005
[(2S)-butan-2-yl] (4-nitrophenyl) carbonate
CID 138719604
bis(4-nitrophenyl) hexanedioate;ethanamine;ethane
CID 145050607
butan-2-yl (4-nitrophenyl) carbonate
CID 58378341
[3-(4-nitrophenoxy)carbonyloxy-2-propanoyloxypropyl] propanoate
CID 135193632
propyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175306102
2-ethylhexyl 4-nitrobenzoate
CID 591313
ethane;pentan-3-yl 2-[[(4-nitrophenoxy)-phenoxyphosphanyl]amino]acetate
CID 156835184

Frequently Asked Questions

What is the IUPAC name of ethane;[2-(2-ethylbutoxy)-2-oxoethyl]azanium;2-ethylbutyl 2-[[[[2-(2-ethylbutoxy)-2-oxoethyl]amino]-(4-nitrophenoxy)phosphoryl]amino]acetate;chloride?
The IUPAC name of ethane;[2-(2-ethylbutoxy)-2-oxoethyl]azanium;2-ethylbutyl 2-[[[[2-(2-ethylbutoxy)-2-oxoethyl]amino]-(4-nitrophenoxy)phosphoryl]amino]acetate;chloride (CID 167656812) is ethane;[2-(2-ethylbutoxy)-2-oxoethyl]azanium;2-ethylbutyl 2-[[[[2-(2-ethylbutoxy)-2-oxoethyl]amino]-(4-nitrophenoxy)phosphoryl]amino]acetate;chloride.
What is the SMILES notation for ethane;[2-(2-ethylbutoxy)-2-oxoethyl]azanium;2-ethylbutyl 2-[[[[2-(2-ethylbutoxy)-2-oxoethyl]amino]-(4-nitrophenoxy)phosphoryl]amino]acetate;chloride?
The canonical SMILES for ethane;[2-(2-ethylbutoxy)-2-oxoethyl]azanium;2-ethylbutyl 2-[[[[2-(2-ethylbutoxy)-2-oxoethyl]amino]-(4-nitrophenoxy)phosphoryl]amino]acetate;chloride is CC.CCC(CC)COC(=O)CNP(=O)(NCC(=O)OCC(CC)CC)Oc1ccc([N+](=O)[O-])cc1.CCC(CC)COC(=O)C[NH3+].[Cl-].
What is the InChIKey of ethane;[2-(2-ethylbutoxy)-2-oxoethyl]azanium;2-ethylbutyl 2-[[[[2-(2-ethylbutoxy)-2-oxoethyl]amino]-(4-nitrophenoxy)phosphoryl]amino]acetate;chloride?
The InChIKey is DQTNOMCDAJHYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N3O8P.C8H17NO2.C2H6.ClH/c1-5-17(6-2)15-31-21(26)13-23-34(30,24-14-22(27)32-16-18(7-3)8-4)33-20-11-9-19(10-12-20)25(28)29;1-3-7(4-2)6-11-8(10)5-9;1-2;/h9-12,17-18H,5-8,13-16H2,1-4H3,(H2,23,24,30);7H,3-6,9H2,1-2H3;1-2H3;1H.
What are the key properties of ethane;[2-(2-ethylbutoxy)-2-oxoethyl]azanium;2-ethylbutyl 2-[[[[2-(2-ethylbutoxy)-2-oxoethyl]amino]-(4-nitrophenoxy)phosphoryl]amino]acetate;chloride?
ethane;[2-(2-ethylbutoxy)-2-oxoethyl]azanium;2-ethylbutyl 2-[[[[2-(2-ethylbutoxy)-2-oxoethyl]amino]-(4-nitrophenoxy)phosphoryl]amino]acetate;chloride has a molecular weight of 727.28 g/mol, XLogP of 2.46, 22 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[2-(2-ethylbutoxy)-2-oxoethyl]azanium;2-ethylbutyl 2-[[[[2-(2-ethylbutoxy)-2-oxoethyl]amino]-(4-nitrophenoxy)phosphoryl]amino]acetate;chloride is sourced from PubChem (CID 167656812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).