deuterioethane;1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]ethyl 6-aminohexanoate;1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]ethyl octanoate;2,2,2-trifluoroacetic acid;tritiomethane

C55H92F3N5O14 — CID 172956686

IUPACdeuterioethane;1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]ethyl 6-aminohexanoate;1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]ethyl octanoate;2,2,2-trifluoroacetic acid;tritiomethane
SMILESCCCCCCCC(=O)OC(C)OC(=O)NCCO/N=C(\CCCCOC)c1ccc(C)cc1.COCCCC/C(=N\OCCNC(=O)OC(C)OC(=O)CCCCCN)c1ccc(C)cc1.O=C(O)C(F)(F)F.[2H]CC.[3H]C
InChIInChI=1S/C26H42N2O6.C24H39N3O6.C2HF3O2.C2H6.CH4/c1-5-6-7-8-9-13-25(29)33-22(3)34-26(30)27-18-20-32-28-24(12-10-11-19-31-4)23-16-14-21(2)15-17-23;1-19-11-13-21(14-12-19)22(9-6-8-17-30-3)27-31-18-16-26-24(29)33-20(2)32-23(28)10-5-4-7-15-25;3-2(4,5)1(6)7;1-2;/h14-17,22H,5-13,18-20H2,1-4H3,(H,27,30);11-14,20H,4-10,15-18,25H2,1-3H3,(H,26,29);(H,6,7);1-2H3;1H4/b28-24+;27-22+;;;/i;;;1D;1T
InChIKeyDYKAIVJBODJTIH-YTWZOCDCSA-N
MW1107.37 g/mol
LogP11.47
Rot. Bonds35

About deuterioethane;1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]ethyl 6-aminohexanoate;1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]ethyl octanoate;2,2,2-trifluoroacetic acid;tritiomethane

deuterioethane;1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]ethyl 6-aminohexanoate;1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]ethyl octanoate;2,2,2-trifluoroacetic acid;tritiomethane (PubChem CID 172956686) has the molecular formula C55H92F3N5O14 and a molecular weight of 1107.37 g/mol. Its IUPAC name is deuterioethane;1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]ethyl 6-aminohexanoate;1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]ethyl octanoate;2,2,2-trifluoroacetic acid;tritiomethane.

Molecular Properties

Compound Namedeuterioethane;1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]ethyl 6-aminohexanoate;1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]ethyl octanoate;2,2,2-trifluoroacetic acid;tritiomethane
PubChem CID172956686
Molecular FormulaC55H92F3N5O14
Molecular Weight1107.37 g/mol
Exact Mass1106.67
IUPAC Namedeuterioethane;1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]ethyl 6-aminohexanoate;1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]ethyl octanoate;2,2,2-trifluoroacetic acid;tritiomethane
SMILESCCCCCCCC(=O)OC(C)OC(=O)NCCO/N=C(\CCCCOC)c1ccc(C)cc1.COCCCC/C(=N\OCCNC(=O)OC(C)OC(=O)CCCCCN)c1ccc(C)cc1.O=C(O)C(F)(F)F.[2H]CC.[3H]C
InChIInChI=1S/C26H42N2O6.C24H39N3O6.C2HF3O2.C2H6.CH4/c1-5-6-7-8-9-13-25(29)33-22(3)34-26(30)27-18-20-32-28-24(12-10-11-19-31-4)23-16-14-21(2)15-17-23;1-19-11-13-21(14-12-19)22(9-6-8-17-30-3)27-31-18-16-26-24(29)33-20(2)32-23(28)10-5-4-7-15-25;3-2(4,5)1(6)7;1-2;/h14-17,22H,5-13,18-20H2,1-4H3,(H,27,30);11-14,20H,4-10,15-18,25H2,1-3H3,(H,26,29);(H,6,7);1-2H3;1H4/b28-24+;27-22+;;;/i;;;1D;1T
InChIKeyDYKAIVJBODJTIH-YTWZOCDCSA-N
XLogP11.47
TPSA254.22 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds35
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001107.37
LogP ≤ 511.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze deuterioethane;1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]ethyl 6-aminohexanoate;1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]ethyl octanoate;2,2,2-trifluoroacetic acid;tritiomethane with MolForge

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Related Compounds

deuterioethane;methanol;[1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] (2S)-2-amino-2-phenylacetate;[1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] (2S)-2-phenylbutanoate;2,2,2-trifluoroacetic acid;tritiomethane
CID 172954441
[1-[2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] 2-amino-2-phenylacetate;2,2,2-trifluoroacetic acid
CID 146469578
N-[2-[[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethyl]benzamide
CID 169092863
[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethyl]carbamate
CID 88567863
2-[(Z)-[5-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine
CID 131708504
but-2-enedioic acid;2-[(E)-[5-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine
CID 172951143
2-amino-2-(difluoromethyl)-5-(1-hexadecanoyloxyethoxycarbonylamino)pentanoic acid
CID 139451311
tert-butyl N-[2-[(E)-[5-hydroxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethyl]carbamate
CID 46780860
1-[2-(3,4-dihydroxyphenyl)ethylcarbamoyloxy]ethyl 6-aminohexanoate
CID 177003732
(Z)-but-2-enedioic acid;1,1,2,2-tetradeuterio-2-[(Z)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine
CID 119090957
2-[[1-(4-bromophenyl)-5-(2-methoxyethoxy)pentylidene]amino]oxyethanamine;(E)-but-2-enedioic acid
CID 88812782
2-[[1-(4-bromophenyl)-5-(2-methoxyethoxy)pentylidene]amino]oxyethanamine;but-2-enedioic acid
CID 173452318

Frequently Asked Questions

What is the IUPAC name of deuterioethane;1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]ethyl 6-aminohexanoate;1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]ethyl octanoate;2,2,2-trifluoroacetic acid;tritiomethane?
The IUPAC name of deuterioethane;1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]ethyl 6-aminohexanoate;1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]ethyl octanoate;2,2,2-trifluoroacetic acid;tritiomethane (CID 172956686) is deuterioethane;1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]ethyl 6-aminohexanoate;1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]ethyl octanoate;2,2,2-trifluoroacetic acid;tritiomethane.
What is the SMILES notation for deuterioethane;1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]ethyl 6-aminohexanoate;1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]ethyl octanoate;2,2,2-trifluoroacetic acid;tritiomethane?
The canonical SMILES for deuterioethane;1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]ethyl 6-aminohexanoate;1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]ethyl octanoate;2,2,2-trifluoroacetic acid;tritiomethane is CCCCCCCC(=O)OC(C)OC(=O)NCCO/N=C(\CCCCOC)c1ccc(C)cc1.COCCCC/C(=N\OCCNC(=O)OC(C)OC(=O)CCCCCN)c1ccc(C)cc1.O=C(O)C(F)(F)F.[2H]CC.[3H]C.
What is the InChIKey of deuterioethane;1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]ethyl 6-aminohexanoate;1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]ethyl octanoate;2,2,2-trifluoroacetic acid;tritiomethane?
The InChIKey is DYKAIVJBODJTIH-YTWZOCDCSA-N. The full InChI is InChI=1S/C26H42N2O6.C24H39N3O6.C2HF3O2.C2H6.CH4/c1-5-6-7-8-9-13-25(29)33-22(3)34-26(30)27-18-20-32-28-24(12-10-11-19-31-4)23-16-14-21(2)15-17-23;1-19-11-13-21(14-12-19)22(9-6-8-17-30-3)27-31-18-16-26-24(29)33-20(2)32-23(28)10-5-4-7-15-25;3-2(4,5)1(6)7;1-2;/h14-17,22H,5-13,18-20H2,1-4H3,(H,27,30);11-14,20H,4-10,15-18,25H2,1-3H3,(H,26,29);(H,6,7);1-2H3;1H4/b28-24+;27-22+;;;/i;;;1D;1T.
What are the key properties of deuterioethane;1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]ethyl 6-aminohexanoate;1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]ethyl octanoate;2,2,2-trifluoroacetic acid;tritiomethane?
deuterioethane;1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]ethyl 6-aminohexanoate;1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]ethyl octanoate;2,2,2-trifluoroacetic acid;tritiomethane has a molecular weight of 1107.37 g/mol, XLogP of 11.47, 35 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for deuterioethane;1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]ethyl 6-aminohexanoate;1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]ethyl octanoate;2,2,2-trifluoroacetic acid;tritiomethane is sourced from PubChem (CID 172956686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).