azane;bis[[2-(4-aminophenoxy)acetyl]oxymethyl] hexanedioate;bis[[2-(4-nitrophenoxy)acetyl]oxymethyl] hexanedioate;formic acid

C49H57N5O26 — CID 159172699

IUPACazane;bis[[2-(4-aminophenoxy)acetyl]oxymethyl] hexanedioate;bis[[2-(4-nitrophenoxy)acetyl]oxymethyl] hexanedioate;formic acid
SMILESN.Nc1ccc(OCC(=O)OCOC(=O)CCCCC(=O)OCOC(=O)COc2ccc(N)cc2)cc1.O=C(CCCCC(=O)OCOC(=O)COc1ccc([N+](=O)[O-])cc1)OCOC(=O)COc1ccc([N+](=O)[O-])cc1.O=CO
InChIInChI=1S/C24H24N2O14.C24H28N2O10.CH2O2.H3N/c27-21(37-15-39-23(29)13-35-19-9-5-17(6-10-19)25(31)32)3-1-2-4-22(28)38-16-40-24(30)14-36-20-11-7-18(8-12-20)26(33)34;25-17-5-9-19(10-6-17)31-13-23(29)35-15-33-21(27)3-1-2-4-22(28)34-16-36-24(30)14-32-20-11-7-18(26)8-12-20;2-1-3;/h5-12H,1-4,13-16H2;5-12H,1-4,13-16,25-26H2;1H,(H,2,3);1H3
InChIKeyDOIMMCFQCVBXPW-UHFFFAOYSA-N
MW1132.00 g/mol
LogP4.43
Rot. Bonds32

About azane;bis[[2-(4-aminophenoxy)acetyl]oxymethyl] hexanedioate;bis[[2-(4-nitrophenoxy)acetyl]oxymethyl] hexanedioate;formic acid

azane;bis[[2-(4-aminophenoxy)acetyl]oxymethyl] hexanedioate;bis[[2-(4-nitrophenoxy)acetyl]oxymethyl] hexanedioate;formic acid (PubChem CID 159172699) has the molecular formula C49H57N5O26 and a molecular weight of 1132.00 g/mol. Its IUPAC name is azane;bis[[2-(4-aminophenoxy)acetyl]oxymethyl] hexanedioate;bis[[2-(4-nitrophenoxy)acetyl]oxymethyl] hexanedioate;formic acid.

Molecular Properties

Compound Nameazane;bis[[2-(4-aminophenoxy)acetyl]oxymethyl] hexanedioate;bis[[2-(4-nitrophenoxy)acetyl]oxymethyl] hexanedioate;formic acid
PubChem CID159172699
Molecular FormulaC49H57N5O26
Molecular Weight1132.00 g/mol
Exact Mass1131.33
IUPAC Nameazane;bis[[2-(4-aminophenoxy)acetyl]oxymethyl] hexanedioate;bis[[2-(4-nitrophenoxy)acetyl]oxymethyl] hexanedioate;formic acid
SMILESN.Nc1ccc(OCC(=O)OCOC(=O)CCCCC(=O)OCOC(=O)COc2ccc(N)cc2)cc1.O=C(CCCCC(=O)OCOC(=O)COc1ccc([N+](=O)[O-])cc1)OCOC(=O)COc1ccc([N+](=O)[O-])cc1.O=CO
InChIInChI=1S/C24H24N2O14.C24H28N2O10.CH2O2.H3N/c27-21(37-15-39-23(29)13-35-19-9-5-17(6-10-19)25(31)32)3-1-2-4-22(28)38-16-40-24(30)14-36-20-11-7-18(8-12-20)26(33)34;25-17-5-9-19(10-6-17)31-13-23(29)35-15-33-21(27)3-1-2-4-22(28)34-16-36-24(30)14-32-20-11-7-18(26)8-12-20;2-1-3;/h5-12H,1-4,13-16H2;5-12H,1-4,13-16,25-26H2;1H,(H,2,3);1H3
InChIKeyDOIMMCFQCVBXPW-UHFFFAOYSA-N
XLogP4.43
TPSA457.94 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds32
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001132.00
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

bis[[2-(4-aminophenoxy)acetyl]oxymethyl] hexanedioate
CID 59445400
azane;formic acid;4-nitroaniline
CID 175013455
ethane;ethyl 4-(4-nitrophenoxy)butanoate
CID 144742944
2-(4-nitrophenoxy)ethyl 2-(4-methylphenoxy)acetate
CID 2414866
N'-[2-(4-nitrophenoxy)acetyl]octanehydrazide
CID 4958800
(4-nitrophenyl) 4-(4-nitrophenoxy)butanoate
CID 14661644
methyl 10-(4-nitrophenoxy)decanoate
CID 100972359
bis(4-nitrophenyl) hexanedioate;ethanamine;ethane
CID 145050607
formic acid;1-hexoxy-4-nitrobenzene
CID 171658812
(4-nitrophenyl) 7-aminoheptanoate
CID 131862790
ethyl (E)-2-[(4-nitrophenoxy)methyl]but-2-enoate
CID 53381796
ethyl 2-[4-[1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-(4-nitrophenyl)ethenyl]phenoxy]acetate;methane
CID 142971572

Frequently Asked Questions

What is the IUPAC name of azane;bis[[2-(4-aminophenoxy)acetyl]oxymethyl] hexanedioate;bis[[2-(4-nitrophenoxy)acetyl]oxymethyl] hexanedioate;formic acid?
The IUPAC name of azane;bis[[2-(4-aminophenoxy)acetyl]oxymethyl] hexanedioate;bis[[2-(4-nitrophenoxy)acetyl]oxymethyl] hexanedioate;formic acid (CID 159172699) is azane;bis[[2-(4-aminophenoxy)acetyl]oxymethyl] hexanedioate;bis[[2-(4-nitrophenoxy)acetyl]oxymethyl] hexanedioate;formic acid.
What is the SMILES notation for azane;bis[[2-(4-aminophenoxy)acetyl]oxymethyl] hexanedioate;bis[[2-(4-nitrophenoxy)acetyl]oxymethyl] hexanedioate;formic acid?
The canonical SMILES for azane;bis[[2-(4-aminophenoxy)acetyl]oxymethyl] hexanedioate;bis[[2-(4-nitrophenoxy)acetyl]oxymethyl] hexanedioate;formic acid is N.Nc1ccc(OCC(=O)OCOC(=O)CCCCC(=O)OCOC(=O)COc2ccc(N)cc2)cc1.O=C(CCCCC(=O)OCOC(=O)COc1ccc([N+](=O)[O-])cc1)OCOC(=O)COc1ccc([N+](=O)[O-])cc1.O=CO.
What is the InChIKey of azane;bis[[2-(4-aminophenoxy)acetyl]oxymethyl] hexanedioate;bis[[2-(4-nitrophenoxy)acetyl]oxymethyl] hexanedioate;formic acid?
The InChIKey is DOIMMCFQCVBXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O14.C24H28N2O10.CH2O2.H3N/c27-21(37-15-39-23(29)13-35-19-9-5-17(6-10-19)25(31)32)3-1-2-4-22(28)38-16-40-24(30)14-36-20-11-7-18(8-12-20)26(33)34;25-17-5-9-19(10-6-17)31-13-23(29)35-15-33-21(27)3-1-2-4-22(28)34-16-36-24(30)14-32-20-11-7-18(26)8-12-20;2-1-3;/h5-12H,1-4,13-16H2;5-12H,1-4,13-16,25-26H2;1H,(H,2,3);1H3.
What are the key properties of azane;bis[[2-(4-aminophenoxy)acetyl]oxymethyl] hexanedioate;bis[[2-(4-nitrophenoxy)acetyl]oxymethyl] hexanedioate;formic acid?
azane;bis[[2-(4-aminophenoxy)acetyl]oxymethyl] hexanedioate;bis[[2-(4-nitrophenoxy)acetyl]oxymethyl] hexanedioate;formic acid has a molecular weight of 1132.00 g/mol, XLogP of 4.43, 32 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for azane;bis[[2-(4-aminophenoxy)acetyl]oxymethyl] hexanedioate;bis[[2-(4-nitrophenoxy)acetyl]oxymethyl] hexanedioate;formic acid is sourced from PubChem (CID 159172699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).