carbon dioxide;hydroxy-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-(2-nitrooxyethylsulfanyl)methanolate;methane;bis(N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine);methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamic acid;2-methylsulfanylethyl nitrate;bis(S-(2-nitrooxyethyl) N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamothioate);hydroxide

C118H134F18N10O27S4-2 — CID 157495399

IUPACcarbon dioxide;hydroxy-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-(2-nitrooxyethylsulfanyl)methanolate;methane;bis(N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine);methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamic acid;2-methylsulfanylethyl nitrate;bis(S-(2-nitrooxyethyl) N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamothioate);hydroxide
SMILESC.C.CN(CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)C(=O)O.CN(CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)C(=O)SCCO[N+](=O)[O-].CN(CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)C(=O)SCCO[N+](=O)[O-].CN(CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)C([O-])(O)SCCO[N+](=O)[O-].CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1.CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1.CSCCO[N+](=O)[O-].O=C=O.[OH-]
InChIInChI=1S/C20H22F3N2O6S.2C20H21F3N2O5S.C18H18F3NO3.2C17H18F3NO.C3H7NO3S.CO2.2CH4.H2O/c1-24(20(26,27)32-14-13-30-25(28)29)12-11-18(15-5-3-2-4-6-15)31-17-9-7-16(8-10-17)19(21,22)23;2*1-24(19(26)31-14-13-29-25(27)28)12-11-18(15-5-3-2-4-6-15)30-17-9-7-16(8-10-17)20(21,22)23;1-22(17(23)24)12-11-16(13-5-3-2-4-6-13)25-15-9-7-14(8-10-15)18(19,20)21;2*1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20;1-8-3-2-7-4(5)6;2-1-3;;;/h2-10,18,26H,11-14H2,1H3;2*2-10,18H,11-14H2,1H3;2-10,16H,11-12H2,1H3,(H,23,24);2*2-10,16,21H,11-12H2,1H3;2-3H2,1H3;;2*1H4;1H2/q-1;;;;;;;;;;/p-1
InChIKeyHGCAGGWQRTXMGI-UHFFFAOYSA-M
MW2594.64 g/mol
LogP28.24
Rot. Bonds54

About carbon dioxide;hydroxy-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-(2-nitrooxyethylsulfanyl)methanolate;methane;bis(N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine);methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamic acid;2-methylsulfanylethyl nitrate;bis(S-(2-nitrooxyethyl) N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamothioate);hydroxide

carbon dioxide;hydroxy-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-(2-nitrooxyethylsulfanyl)methanolate;methane;bis(N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine);methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamic acid;2-methylsulfanylethyl nitrate;bis(S-(2-nitrooxyethyl) N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamothioate);hydroxide (PubChem CID 157495399) has the molecular formula C118H134F18N10O27S4-2 and a molecular weight of 2594.64 g/mol. Its IUPAC name is carbon dioxide;hydroxy-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-(2-nitrooxyethylsulfanyl)methanolate;methane;bis(N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine);methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamic acid;2-methylsulfanylethyl nitrate;bis(S-(2-nitrooxyethyl) N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamothioate);hydroxide.

Molecular Properties

Compound Namecarbon dioxide;hydroxy-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-(2-nitrooxyethylsulfanyl)methanolate;methane;bis(N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine);methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamic acid;2-methylsulfanylethyl nitrate;bis(S-(2-nitrooxyethyl) N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamothioate);hydroxide
PubChem CID157495399
Molecular FormulaC118H134F18N10O27S4-2
Molecular Weight2594.64 g/mol
Exact Mass2592.80
IUPAC Namecarbon dioxide;hydroxy-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-(2-nitrooxyethylsulfanyl)methanolate;methane;bis(N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine);methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamic acid;2-methylsulfanylethyl nitrate;bis(S-(2-nitrooxyethyl) N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamothioate);hydroxide
SMILESC.C.CN(CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)C(=O)O.CN(CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)C(=O)SCCO[N+](=O)[O-].CN(CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)C(=O)SCCO[N+](=O)[O-].CN(CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)C([O-])(O)SCCO[N+](=O)[O-].CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1.CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1.CSCCO[N+](=O)[O-].O=C=O.[OH-]
InChIInChI=1S/C20H22F3N2O6S.2C20H21F3N2O5S.C18H18F3NO3.2C17H18F3NO.C3H7NO3S.CO2.2CH4.H2O/c1-24(20(26,27)32-14-13-30-25(28)29)12-11-18(15-5-3-2-4-6-15)31-17-9-7-16(8-10-17)19(21,22)23;2*1-24(19(26)31-14-13-29-25(27)28)12-11-18(15-5-3-2-4-6-15)30-17-9-7-16(8-10-17)20(21,22)23;1-22(17(23)24)12-11-16(13-5-3-2-4-6-13)25-15-9-7-14(8-10-15)18(19,20)21;2*1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20;1-8-3-2-7-4(5)6;2-1-3;;;/h2-10,18,26H,11-14H2,1H3;2*2-10,18H,11-14H2,1H3;2-10,16H,11-12H2,1H3,(H,23,24);2*2-10,16,21H,11-12H2,1H3;2-3H2,1H3;;2*1H4;1H2/q-1;;;;;;;;;;/p-1
InChIKeyHGCAGGWQRTXMGI-UHFFFAOYSA-M
XLogP28.24
TPSA480.75 Ų
H-Bond Donors4
H-Bond Acceptors33
Rotatable Bonds54
Heavy Atoms177
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002594.64
LogP ≤ 528.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze carbon dioxide;hydroxy-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-(2-nitrooxyethylsulfanyl)methanolate;methane;bis(N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine);methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamic acid;2-methylsulfanylethyl nitrate;bis(S-(2-nitrooxyethyl) N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamothioate);hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;hydroxy-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-(2-nitrooxyethylsulfanyl)methanolate;methane;bis(N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine);methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamic acid;2-methylsulfanylethyl nitrate;bis(S-(2-nitrooxyethyl) N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamothioate);hydroxide?
The IUPAC name of carbon dioxide;hydroxy-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-(2-nitrooxyethylsulfanyl)methanolate;methane;bis(N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine);methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamic acid;2-methylsulfanylethyl nitrate;bis(S-(2-nitrooxyethyl) N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamothioate);hydroxide (CID 157495399) is carbon dioxide;hydroxy-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-(2-nitrooxyethylsulfanyl)methanolate;methane;bis(N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine);methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamic acid;2-methylsulfanylethyl nitrate;bis(S-(2-nitrooxyethyl) N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamothioate);hydroxide.
What is the SMILES notation for carbon dioxide;hydroxy-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-(2-nitrooxyethylsulfanyl)methanolate;methane;bis(N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine);methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamic acid;2-methylsulfanylethyl nitrate;bis(S-(2-nitrooxyethyl) N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamothioate);hydroxide?
The canonical SMILES for carbon dioxide;hydroxy-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-(2-nitrooxyethylsulfanyl)methanolate;methane;bis(N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine);methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamic acid;2-methylsulfanylethyl nitrate;bis(S-(2-nitrooxyethyl) N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamothioate);hydroxide is C.C.CN(CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)C(=O)O.CN(CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)C(=O)SCCO[N+](=O)[O-].CN(CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)C(=O)SCCO[N+](=O)[O-].CN(CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)C([O-])(O)SCCO[N+](=O)[O-].CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1.CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1.CSCCO[N+](=O)[O-].O=C=O.[OH-].
What is the InChIKey of carbon dioxide;hydroxy-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-(2-nitrooxyethylsulfanyl)methanolate;methane;bis(N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine);methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamic acid;2-methylsulfanylethyl nitrate;bis(S-(2-nitrooxyethyl) N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamothioate);hydroxide?
The InChIKey is HGCAGGWQRTXMGI-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H22F3N2O6S.2C20H21F3N2O5S.C18H18F3NO3.2C17H18F3NO.C3H7NO3S.CO2.2CH4.H2O/c1-24(20(26,27)32-14-13-30-25(28)29)12-11-18(15-5-3-2-4-6-15)31-17-9-7-16(8-10-17)19(21,22)23;2*1-24(19(26)31-14-13-29-25(27)28)12-11-18(15-5-3-2-4-6-15)30-17-9-7-16(8-10-17)20(21,22)23;1-22(17(23)24)12-11-16(13-5-3-2-4-6-13)25-15-9-7-14(8-10-15)18(19,20)21;2*1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20;1-8-3-2-7-4(5)6;2-1-3;;;/h2-10,18,26H,11-14H2,1H3;2*2-10,18H,11-14H2,1H3;2-10,16H,11-12H2,1H3,(H,23,24);2*2-10,16,21H,11-12H2,1H3;2-3H2,1H3;;2*1H4;1H2/q-1;;;;;;;;;;/p-1.
What are the key properties of carbon dioxide;hydroxy-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-(2-nitrooxyethylsulfanyl)methanolate;methane;bis(N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine);methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamic acid;2-methylsulfanylethyl nitrate;bis(S-(2-nitrooxyethyl) N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamothioate);hydroxide?
carbon dioxide;hydroxy-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-(2-nitrooxyethylsulfanyl)methanolate;methane;bis(N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine);methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamic acid;2-methylsulfanylethyl nitrate;bis(S-(2-nitrooxyethyl) N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamothioate);hydroxide has a molecular weight of 2594.64 g/mol, XLogP of 28.24, 54 rotatable bonds, 4 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;hydroxy-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-(2-nitrooxyethylsulfanyl)methanolate;methane;bis(N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine);methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamic acid;2-methylsulfanylethyl nitrate;bis(S-(2-nitrooxyethyl) N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamothioate);hydroxide is sourced from PubChem (CID 157495399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).