acetic acid;N-[(acetylamino)methoxymethoxymethyl]acetamide;acetyl chloride;aminomethoxymethoxymethanamine;dibromomethane;hydrazine;N-methanidyl-1-[(methanidylamino)methoxymethoxy]methanamine;2-(oxiran-2-ylmethyl)isoindole-1,3-dione;(tritylamino)methanol;N-trityl-2-[(tritylamino)methoxy]ethanamine;tris(yttrium)

C94H114Br2Cl2N12O17Y3-6 — CID 161107796

IUPACacetic acid;N-[(acetylamino)methoxymethoxymethyl]acetamide;acetyl chloride;aminomethoxymethoxymethanamine;dibromomethane;hydrazine;N-methanidyl-1-[(methanidylamino)methoxymethoxy]methanamine;2-(oxiran-2-ylmethyl)isoindole-1,3-dione;(tritylamino)methanol;N-trityl-2-[(tritylamino)methoxy]ethanamine;tris(yttrium)
SMILESBrCBr.CC(=O)O.NCOCOCN.NN.O=C1c2ccccc2C(=O)N1CC1CO1.OCNC(c1ccccc1)(c1ccccc1)c1ccccc1.[CH2-]C(=O)Cl.[CH2-]C(=O)Cl.[CH2-]C(=O)NCOCOCNC([CH2-])=O.[CH2-]NCOCOCN[CH2-].[Y].[Y].[Y].c1ccc(C(NCCOCNC(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C41H38N2O.C20H19NO.C11H9NO3.C7H12N2O4.C5H12N2O2.C3H10N2O2.2C2H2ClO.C2H4O2.CH2Br2.H4N2.3Y/c1-7-19-34(20-8-1)40(35-21-9-2-10-22-35,36-23-11-3-12-24-36)42-31-32-44-33-43-41(37-25-13-4-14-26-37,38-27-15-5-16-28-38)39-29-17-6-18-30-39;22-16-21-20(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19;13-10-8-3-1-2-4-9(8)11(14)12(10)5-7-6-15-7;1-6(10)8-3-12-5-13-4-9-7(2)11;1-6-3-8-5-9-4-7-2;4-1-6-3-7-2-5;3*1-2(3)4;2-1-3;1-2;;;/h1-30,42-43H,31-33H2;1-15,21-22H,16H2;1-4,7H,5-6H2;1-5H2,(H,8,10)(H,9,11);6-7H,1-5H2;1-5H2;2*1H2;1H3,(H,3,4);1H2;1-2H2;;;/q;;;2*-2;;2*-1;;;;;;
InChIKeyFAESPUJQCJXCGU-UHFFFAOYSA-N
MW2181.45 g/mol
LogP11.39
Rot. Bonds36

About acetic acid;N-[(acetylamino)methoxymethoxymethyl]acetamide;acetyl chloride;aminomethoxymethoxymethanamine;dibromomethane;hydrazine;N-methanidyl-1-[(methanidylamino)methoxymethoxy]methanamine;2-(oxiran-2-ylmethyl)isoindole-1,3-dione;(tritylamino)methanol;N-trityl-2-[(tritylamino)methoxy]ethanamine;tris(yttrium)

acetic acid;N-[(acetylamino)methoxymethoxymethyl]acetamide;acetyl chloride;aminomethoxymethoxymethanamine;dibromomethane;hydrazine;N-methanidyl-1-[(methanidylamino)methoxymethoxy]methanamine;2-(oxiran-2-ylmethyl)isoindole-1,3-dione;(tritylamino)methanol;N-trityl-2-[(tritylamino)methoxy]ethanamine;tris(yttrium) (PubChem CID 161107796) has the molecular formula C94H114Br2Cl2N12O17Y3-6 and a molecular weight of 2181.45 g/mol. Its IUPAC name is acetic acid;N-[(acetylamino)methoxymethoxymethyl]acetamide;acetyl chloride;aminomethoxymethoxymethanamine;dibromomethane;hydrazine;N-methanidyl-1-[(methanidylamino)methoxymethoxy]methanamine;2-(oxiran-2-ylmethyl)isoindole-1,3-dione;(tritylamino)methanol;N-trityl-2-[(tritylamino)methoxy]ethanamine;tris(yttrium).

Molecular Properties

Compound Nameacetic acid;N-[(acetylamino)methoxymethoxymethyl]acetamide;acetyl chloride;aminomethoxymethoxymethanamine;dibromomethane;hydrazine;N-methanidyl-1-[(methanidylamino)methoxymethoxy]methanamine;2-(oxiran-2-ylmethyl)isoindole-1,3-dione;(tritylamino)methanol;N-trityl-2-[(tritylamino)methoxy]ethanamine;tris(yttrium)
PubChem CID161107796
Molecular FormulaC94H114Br2Cl2N12O17Y3-6
Molecular Weight2181.45 g/mol
Exact Mass2177.34
IUPAC Nameacetic acid;N-[(acetylamino)methoxymethoxymethyl]acetamide;acetyl chloride;aminomethoxymethoxymethanamine;dibromomethane;hydrazine;N-methanidyl-1-[(methanidylamino)methoxymethoxy]methanamine;2-(oxiran-2-ylmethyl)isoindole-1,3-dione;(tritylamino)methanol;N-trityl-2-[(tritylamino)methoxy]ethanamine;tris(yttrium)
SMILESBrCBr.CC(=O)O.NCOCOCN.NN.O=C1c2ccccc2C(=O)N1CC1CO1.OCNC(c1ccccc1)(c1ccccc1)c1ccccc1.[CH2-]C(=O)Cl.[CH2-]C(=O)Cl.[CH2-]C(=O)NCOCOCNC([CH2-])=O.[CH2-]NCOCOCN[CH2-].[Y].[Y].[Y].c1ccc(C(NCCOCNC(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C41H38N2O.C20H19NO.C11H9NO3.C7H12N2O4.C5H12N2O2.C3H10N2O2.2C2H2ClO.C2H4O2.CH2Br2.H4N2.3Y/c1-7-19-34(20-8-1)40(35-21-9-2-10-22-35,36-23-11-3-12-24-36)42-31-32-44-33-43-41(37-25-13-4-14-26-37,38-27-15-5-16-28-38)39-29-17-6-18-30-39;22-16-21-20(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19;13-10-8-3-1-2-4-9(8)11(14)12(10)5-7-6-15-7;1-6(10)8-3-12-5-13-4-9-7(2)11;1-6-3-8-5-9-4-7-2;4-1-6-3-7-2-5;3*1-2(3)4;2-1-3;1-2;;;/h1-30,42-43H,31-33H2;1-15,21-22H,16H2;1-4,7H,5-6H2;1-5H2,(H,8,10)(H,9,11);6-7H,1-5H2;1-5H2;2*1H2;1H3,(H,3,4);1H2;1-2H2;;;/q;;;2*-2;;2*-1;;;;;;
InChIKeyFAESPUJQCJXCGU-UHFFFAOYSA-N
XLogP11.39
TPSA428.62 Ų
H-Bond Donors13
H-Bond Acceptors25
Rotatable Bonds36
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002181.45
LogP ≤ 511.39
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze acetic acid;N-[(acetylamino)methoxymethoxymethyl]acetamide;acetyl chloride;aminomethoxymethoxymethanamine;dibromomethane;hydrazine;N-methanidyl-1-[(methanidylamino)methoxymethoxy]methanamine;2-(oxiran-2-ylmethyl)isoindole-1,3-dione;(tritylamino)methanol;N-trityl-2-[(tritylamino)methoxy]ethanamine;tris(yttrium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;N-[(acetylamino)methoxymethoxymethyl]acetamide;acetyl chloride;aminomethoxymethoxymethanamine;dibromomethane;hydrazine;N-methanidyl-1-[(methanidylamino)methoxymethoxy]methanamine;2-(oxiran-2-ylmethyl)isoindole-1,3-dione;(tritylamino)methanol;N-trityl-2-[(tritylamino)methoxy]ethanamine;tris(yttrium)?
The IUPAC name of acetic acid;N-[(acetylamino)methoxymethoxymethyl]acetamide;acetyl chloride;aminomethoxymethoxymethanamine;dibromomethane;hydrazine;N-methanidyl-1-[(methanidylamino)methoxymethoxy]methanamine;2-(oxiran-2-ylmethyl)isoindole-1,3-dione;(tritylamino)methanol;N-trityl-2-[(tritylamino)methoxy]ethanamine;tris(yttrium) (CID 161107796) is acetic acid;N-[(acetylamino)methoxymethoxymethyl]acetamide;acetyl chloride;aminomethoxymethoxymethanamine;dibromomethane;hydrazine;N-methanidyl-1-[(methanidylamino)methoxymethoxy]methanamine;2-(oxiran-2-ylmethyl)isoindole-1,3-dione;(tritylamino)methanol;N-trityl-2-[(tritylamino)methoxy]ethanamine;tris(yttrium).
What is the SMILES notation for acetic acid;N-[(acetylamino)methoxymethoxymethyl]acetamide;acetyl chloride;aminomethoxymethoxymethanamine;dibromomethane;hydrazine;N-methanidyl-1-[(methanidylamino)methoxymethoxy]methanamine;2-(oxiran-2-ylmethyl)isoindole-1,3-dione;(tritylamino)methanol;N-trityl-2-[(tritylamino)methoxy]ethanamine;tris(yttrium)?
The canonical SMILES for acetic acid;N-[(acetylamino)methoxymethoxymethyl]acetamide;acetyl chloride;aminomethoxymethoxymethanamine;dibromomethane;hydrazine;N-methanidyl-1-[(methanidylamino)methoxymethoxy]methanamine;2-(oxiran-2-ylmethyl)isoindole-1,3-dione;(tritylamino)methanol;N-trityl-2-[(tritylamino)methoxy]ethanamine;tris(yttrium) is BrCBr.CC(=O)O.NCOCOCN.NN.O=C1c2ccccc2C(=O)N1CC1CO1.OCNC(c1ccccc1)(c1ccccc1)c1ccccc1.[CH2-]C(=O)Cl.[CH2-]C(=O)Cl.[CH2-]C(=O)NCOCOCNC([CH2-])=O.[CH2-]NCOCOCN[CH2-].[Y].[Y].[Y].c1ccc(C(NCCOCNC(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of acetic acid;N-[(acetylamino)methoxymethoxymethyl]acetamide;acetyl chloride;aminomethoxymethoxymethanamine;dibromomethane;hydrazine;N-methanidyl-1-[(methanidylamino)methoxymethoxy]methanamine;2-(oxiran-2-ylmethyl)isoindole-1,3-dione;(tritylamino)methanol;N-trityl-2-[(tritylamino)methoxy]ethanamine;tris(yttrium)?
The InChIKey is FAESPUJQCJXCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38N2O.C20H19NO.C11H9NO3.C7H12N2O4.C5H12N2O2.C3H10N2O2.2C2H2ClO.C2H4O2.CH2Br2.H4N2.3Y/c1-7-19-34(20-8-1)40(35-21-9-2-10-22-35,36-23-11-3-12-24-36)42-31-32-44-33-43-41(37-25-13-4-14-26-37,38-27-15-5-16-28-38)39-29-17-6-18-30-39;22-16-21-20(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19;13-10-8-3-1-2-4-9(8)11(14)12(10)5-7-6-15-7;1-6(10)8-3-12-5-13-4-9-7(2)11;1-6-3-8-5-9-4-7-2;4-1-6-3-7-2-5;3*1-2(3)4;2-1-3;1-2;;;/h1-30,42-43H,31-33H2;1-15,21-22H,16H2;1-4,7H,5-6H2;1-5H2,(H,8,10)(H,9,11);6-7H,1-5H2;1-5H2;2*1H2;1H3,(H,3,4);1H2;1-2H2;;;/q;;;2*-2;;2*-1;;;;;;.
What are the key properties of acetic acid;N-[(acetylamino)methoxymethoxymethyl]acetamide;acetyl chloride;aminomethoxymethoxymethanamine;dibromomethane;hydrazine;N-methanidyl-1-[(methanidylamino)methoxymethoxy]methanamine;2-(oxiran-2-ylmethyl)isoindole-1,3-dione;(tritylamino)methanol;N-trityl-2-[(tritylamino)methoxy]ethanamine;tris(yttrium)?
acetic acid;N-[(acetylamino)methoxymethoxymethyl]acetamide;acetyl chloride;aminomethoxymethoxymethanamine;dibromomethane;hydrazine;N-methanidyl-1-[(methanidylamino)methoxymethoxy]methanamine;2-(oxiran-2-ylmethyl)isoindole-1,3-dione;(tritylamino)methanol;N-trityl-2-[(tritylamino)methoxy]ethanamine;tris(yttrium) has a molecular weight of 2181.45 g/mol, XLogP of 11.39, 36 rotatable bonds, 13 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N-[(acetylamino)methoxymethoxymethyl]acetamide;acetyl chloride;aminomethoxymethoxymethanamine;dibromomethane;hydrazine;N-methanidyl-1-[(methanidylamino)methoxymethoxy]methanamine;2-(oxiran-2-ylmethyl)isoindole-1,3-dione;(tritylamino)methanol;N-trityl-2-[(tritylamino)methoxy]ethanamine;tris(yttrium) is sourced from PubChem (CID 161107796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).