sodium;2-[2-[2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]-2-oxoethyl]decanoate;2-[2-[N-benzyl-4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethanol;3-octyloxolane-2,5-dione

C74H89N10NaO10S2 — CID 157305938

IUPACsodium;2-[2-[2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]-2-oxoethyl]decanoate;2-[2-[N-benzyl-4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethanol;3-octyloxolane-2,5-dione
SMILESCCCCCCCCC1CC(=O)OC1=O.[C-]#[N+]c1c(/N=N/c2ccc(N(CCOCCOC(=O)CC(CCCCCCCC)C(=O)[O-])Cc3ccccc3)cc2C)sc(C#N)c1C.[C-]#[N+]c1sc(/N=N/c2ccc(N(CCOCCO)Cc3ccccc3)cc2C)c([N+]#[C-])c1C.[Na+]
InChIInChI=1S/C37H45N5O5S.C25H25N5O2S.C12H20O3.Na/c1-5-6-7-8-9-13-16-30(37(44)45)24-34(43)47-22-21-46-20-19-42(26-29-14-11-10-12-15-29)31-17-18-32(27(2)23-31)40-41-36-35(39-4)28(3)33(25-38)48-36;1-18-16-21(30(12-14-32-15-13-31)17-20-8-6-5-7-9-20)10-11-22(18)28-29-25-23(26-3)19(2)24(27-4)33-25;1-2-3-4-5-6-7-8-10-9-11(13)15-12(10)14;/h10-12,14-15,17-18,23,30H,5-9,13,16,19-22,24,26H2,1-3H3,(H,44,45);5-11,16,31H,12-15,17H2,1-2H3;10H,2-9H2,1H3;/q;;;+1/p-1/b41-40+;29-28+;;
InChIKeyXBFYZWLTPWDYQF-YRBXZBCMSA-M
MW1365.71 g/mol
LogP15.00
Rot. Bonds38

About sodium;2-[2-[2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]-2-oxoethyl]decanoate;2-[2-[N-benzyl-4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethanol;3-octyloxolane-2,5-dione

sodium;2-[2-[2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]-2-oxoethyl]decanoate;2-[2-[N-benzyl-4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethanol;3-octyloxolane-2,5-dione (PubChem CID 157305938) has the molecular formula C74H89N10NaO10S2 and a molecular weight of 1365.71 g/mol. Its IUPAC name is sodium;2-[2-[2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]-2-oxoethyl]decanoate;2-[2-[N-benzyl-4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethanol;3-octyloxolane-2,5-dione.

Molecular Properties

Compound Namesodium;2-[2-[2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]-2-oxoethyl]decanoate;2-[2-[N-benzyl-4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethanol;3-octyloxolane-2,5-dione
PubChem CID157305938
Molecular FormulaC74H89N10NaO10S2
Molecular Weight1365.71 g/mol
Exact Mass1364.61
IUPAC Namesodium;2-[2-[2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]-2-oxoethyl]decanoate;2-[2-[N-benzyl-4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethanol;3-octyloxolane-2,5-dione
SMILESCCCCCCCCC1CC(=O)OC1=O.[C-]#[N+]c1c(/N=N/c2ccc(N(CCOCCOC(=O)CC(CCCCCCCC)C(=O)[O-])Cc3ccccc3)cc2C)sc(C#N)c1C.[C-]#[N+]c1sc(/N=N/c2ccc(N(CCOCCO)Cc3ccccc3)cc2C)c([N+]#[C-])c1C.[Na+]
InChIInChI=1S/C37H45N5O5S.C25H25N5O2S.C12H20O3.Na/c1-5-6-7-8-9-13-16-30(37(44)45)24-34(43)47-22-21-46-20-19-42(26-29-14-11-10-12-15-29)31-17-18-32(27(2)23-31)40-41-36-35(39-4)28(3)33(25-38)48-36;1-18-16-21(30(12-14-32-15-13-31)17-20-8-6-5-7-9-20)10-11-22(18)28-29-25-23(26-3)19(2)24(27-4)33-25;1-2-3-4-5-6-7-8-10-9-11(13)15-12(10)14;/h10-12,14-15,17-18,23,30H,5-9,13,16,19-22,24,26H2,1-3H3,(H,44,45);5-11,16,31H,12-15,17H2,1-2H3;10H,2-9H2,1H3;/q;;;+1/p-1/b41-40+;29-28+;;
InChIKeyXBFYZWLTPWDYQF-YRBXZBCMSA-M
XLogP15.00
TPSA241.28 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds38
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001365.71
LogP ≤ 515.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze sodium;2-[2-[2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]-2-oxoethyl]decanoate;2-[2-[N-benzyl-4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethanol;3-octyloxolane-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;2-[2-[2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]-2-oxoethyl]decanoate;2-[2-[N-benzyl-4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethanol;3-octyloxolane-2,5-dione?
The IUPAC name of sodium;2-[2-[2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]-2-oxoethyl]decanoate;2-[2-[N-benzyl-4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethanol;3-octyloxolane-2,5-dione (CID 157305938) is sodium;2-[2-[2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]-2-oxoethyl]decanoate;2-[2-[N-benzyl-4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethanol;3-octyloxolane-2,5-dione.
What is the SMILES notation for sodium;2-[2-[2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]-2-oxoethyl]decanoate;2-[2-[N-benzyl-4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethanol;3-octyloxolane-2,5-dione?
The canonical SMILES for sodium;2-[2-[2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]-2-oxoethyl]decanoate;2-[2-[N-benzyl-4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethanol;3-octyloxolane-2,5-dione is CCCCCCCCC1CC(=O)OC1=O.[C-]#[N+]c1c(/N=N/c2ccc(N(CCOCCOC(=O)CC(CCCCCCCC)C(=O)[O-])Cc3ccccc3)cc2C)sc(C#N)c1C.[C-]#[N+]c1sc(/N=N/c2ccc(N(CCOCCO)Cc3ccccc3)cc2C)c([N+]#[C-])c1C.[Na+].
What is the InChIKey of sodium;2-[2-[2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]-2-oxoethyl]decanoate;2-[2-[N-benzyl-4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethanol;3-octyloxolane-2,5-dione?
The InChIKey is XBFYZWLTPWDYQF-YRBXZBCMSA-M. The full InChI is InChI=1S/C37H45N5O5S.C25H25N5O2S.C12H20O3.Na/c1-5-6-7-8-9-13-16-30(37(44)45)24-34(43)47-22-21-46-20-19-42(26-29-14-11-10-12-15-29)31-17-18-32(27(2)23-31)40-41-36-35(39-4)28(3)33(25-38)48-36;1-18-16-21(30(12-14-32-15-13-31)17-20-8-6-5-7-9-20)10-11-22(18)28-29-25-23(26-3)19(2)24(27-4)33-25;1-2-3-4-5-6-7-8-10-9-11(13)15-12(10)14;/h10-12,14-15,17-18,23,30H,5-9,13,16,19-22,24,26H2,1-3H3,(H,44,45);5-11,16,31H,12-15,17H2,1-2H3;10H,2-9H2,1H3;/q;;;+1/p-1/b41-40+;29-28+;;.
What are the key properties of sodium;2-[2-[2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]-2-oxoethyl]decanoate;2-[2-[N-benzyl-4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethanol;3-octyloxolane-2,5-dione?
sodium;2-[2-[2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]-2-oxoethyl]decanoate;2-[2-[N-benzyl-4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethanol;3-octyloxolane-2,5-dione has a molecular weight of 1365.71 g/mol, XLogP of 15.00, 38 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[2-[2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]-2-oxoethyl]decanoate;2-[2-[N-benzyl-4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethanol;3-octyloxolane-2,5-dione is sourced from PubChem (CID 157305938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).