benzene;tris((butanoylamino)methyl dihydrogen phosphate);butyl cyanate;butyl thiocyanate;bis(N-[(diaminomethylideneamino)methyl]butanamide);bis((diaminomethylideneamino)methyl butanoate);tetrakis((2,5-dioxopyrrolidin-1-yl) pentanoate);3-methylsulfanylpropanimidamide;methyl thiocyanate;phosphonooxymethyl butanoate

C192H308N30O59P6S4 — CID 161177778

IUPACbenzene;tris((butanoylamino)methyl dihydrogen phosphate);butyl cyanate;butyl thiocyanate;bis(N-[(diaminomethylideneamino)methyl]butanamide);bis((diaminomethylideneamino)methyl butanoate);tetrakis((2,5-dioxopyrrolidin-1-yl) pentanoate);3-methylsulfanylpropanimidamide;methyl thiocyanate;phosphonooxymethyl butanoate
SMILESCCCC(=O)NCN=C(N)N.CCCC(=O)NCN=C(N)N.CCCC(=O)NCOP(=O)(O)O.CCCC(=O)NCOP(=O)(O)O.CCCC(=O)NCOP(=O)(O)O.CCCC(=O)OCN=C(N)N.CCCC(=O)OCN=C(N)N.CCCC(=O)OCOP(=O)(O)O.CCCC(=O)OCOP(=O)(O)O.CCCC(=O)OCOP(=O)(O)O.CCCCC(=O)ON1C(=O)CCC1=O.CCCCC(=O)ON1C(=O)CCC1=O.CCCCC(=O)ON1C(=O)CCC1=O.CCCCC(=O)ON1C(=O)CCC1=O.CCCCOC#N.CCCCOC#N.CCCCOC#N.CCCCOC#N.CCCCSC#N.CCCCSC#N.CSC#N.[H]/N=C(/N)CCSC.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/4C9H13NO4.2C6H14N4O.2C6H13N3O2.11C6H6.3C5H12NO5P.4C5H9NO.2C5H9NS.3C5H11O6P.C4H10N2S.C2H3NS/c4*1-2-3-4-9(13)14-10-7(11)5-6-8(10)12;2*1-2-3-5(11)9-4-10-6(7)8;2*1-2-3-5(10)11-4-9-6(7)8;11*1-2-4-6-5-3-1;3*1-2-3-5(7)6-4-11-12(8,9)10;6*1-2-3-4-7-5-6;3*1-2-3-5(6)10-4-11-12(7,8)9;1-7-3-2-4(5)6;1-4-2-3/h4*2-6H2,1H3;2*2-4H2,1H3,(H,9,11)(H4,7,8,10);2*2-4H2,1H3,(H4,7,8,9);11*1-6H;3*2-4H2,1H3,(H,6,7)(H2,8,9,10);6*2-4H2,1H3;3*2-4H2,1H3,(H2,7,8,9);2-3H2,1H3,(H3,5,6);1H3
InChIKeyUSASXFMVTBXHGP-UHFFFAOYSA-N
MW4294.84 g/mol
LogP30.82
Rot. Bonds83

About benzene;tris((butanoylamino)methyl dihydrogen phosphate);butyl cyanate;butyl thiocyanate;bis(N-[(diaminomethylideneamino)methyl]butanamide);bis((diaminomethylideneamino)methyl butanoate);tetrakis((2,5-dioxopyrrolidin-1-yl) pentanoate);3-methylsulfanylpropanimidamide;methyl thiocyanate;phosphonooxymethyl butanoate

benzene;tris((butanoylamino)methyl dihydrogen phosphate);butyl cyanate;butyl thiocyanate;bis(N-[(diaminomethylideneamino)methyl]butanamide);bis((diaminomethylideneamino)methyl butanoate);tetrakis((2,5-dioxopyrrolidin-1-yl) pentanoate);3-methylsulfanylpropanimidamide;methyl thiocyanate;phosphonooxymethyl butanoate (PubChem CID 161177778) has the molecular formula C192H308N30O59P6S4 and a molecular weight of 4294.84 g/mol. Its IUPAC name is benzene;tris((butanoylamino)methyl dihydrogen phosphate);butyl cyanate;butyl thiocyanate;bis(N-[(diaminomethylideneamino)methyl]butanamide);bis((diaminomethylideneamino)methyl butanoate);tetrakis((2,5-dioxopyrrolidin-1-yl) pentanoate);3-methylsulfanylpropanimidamide;methyl thiocyanate;phosphonooxymethyl butanoate.

Molecular Properties

Compound Namebenzene;tris((butanoylamino)methyl dihydrogen phosphate);butyl cyanate;butyl thiocyanate;bis(N-[(diaminomethylideneamino)methyl]butanamide);bis((diaminomethylideneamino)methyl butanoate);tetrakis((2,5-dioxopyrrolidin-1-yl) pentanoate);3-methylsulfanylpropanimidamide;methyl thiocyanate;phosphonooxymethyl butanoate
PubChem CID161177778
Molecular FormulaC192H308N30O59P6S4
Molecular Weight4294.84 g/mol
Exact Mass4291.93
IUPAC Namebenzene;tris((butanoylamino)methyl dihydrogen phosphate);butyl cyanate;butyl thiocyanate;bis(N-[(diaminomethylideneamino)methyl]butanamide);bis((diaminomethylideneamino)methyl butanoate);tetrakis((2,5-dioxopyrrolidin-1-yl) pentanoate);3-methylsulfanylpropanimidamide;methyl thiocyanate;phosphonooxymethyl butanoate
SMILESCCCC(=O)NCN=C(N)N.CCCC(=O)NCN=C(N)N.CCCC(=O)NCOP(=O)(O)O.CCCC(=O)NCOP(=O)(O)O.CCCC(=O)NCOP(=O)(O)O.CCCC(=O)OCN=C(N)N.CCCC(=O)OCN=C(N)N.CCCC(=O)OCOP(=O)(O)O.CCCC(=O)OCOP(=O)(O)O.CCCC(=O)OCOP(=O)(O)O.CCCCC(=O)ON1C(=O)CCC1=O.CCCCC(=O)ON1C(=O)CCC1=O.CCCCC(=O)ON1C(=O)CCC1=O.CCCCC(=O)ON1C(=O)CCC1=O.CCCCOC#N.CCCCOC#N.CCCCOC#N.CCCCOC#N.CCCCSC#N.CCCCSC#N.CSC#N.[H]/N=C(/N)CCSC.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/4C9H13NO4.2C6H14N4O.2C6H13N3O2.11C6H6.3C5H12NO5P.4C5H9NO.2C5H9NS.3C5H11O6P.C4H10N2S.C2H3NS/c4*1-2-3-4-9(13)14-10-7(11)5-6-8(10)12;2*1-2-3-5(11)9-4-10-6(7)8;2*1-2-3-5(10)11-4-9-6(7)8;11*1-2-4-6-5-3-1;3*1-2-3-5(7)6-4-11-12(8,9)10;6*1-2-3-4-7-5-6;3*1-2-3-5(6)10-4-11-12(7,8)9;1-7-3-2-4(5)6;1-4-2-3/h4*2-6H2,1H3;2*2-4H2,1H3,(H,9,11)(H4,7,8,10);2*2-4H2,1H3,(H4,7,8,9);11*1-6H;3*2-4H2,1H3,(H,6,7)(H2,8,9,10);6*2-4H2,1H3;3*2-4H2,1H3,(H2,7,8,9);2-3H2,1H3,(H3,5,6);1H3
InChIKeyUSASXFMVTBXHGP-UHFFFAOYSA-N
XLogP30.82
TPSA1443.20 Ų
H-Bond Donors27
H-Bond Acceptors63
Rotatable Bonds83
Heavy Atoms291
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004294.84
LogP ≤ 530.82
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1063

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze benzene;tris((butanoylamino)methyl dihydrogen phosphate);butyl cyanate;butyl thiocyanate;bis(N-[(diaminomethylideneamino)methyl]butanamide);bis((diaminomethylideneamino)methyl butanoate);tetrakis((2,5-dioxopyrrolidin-1-yl) pentanoate);3-methylsulfanylpropanimidamide;methyl thiocyanate;phosphonooxymethyl butanoate with MolForge

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Related Compounds

(5-amino-5-iminopentyl) methyl carbonate;benzene;2-butylguanidine;3-(diethylamino)propyl propanoate;tetrakis((2,5-dioxopyrrolidin-1-yl) acetate);O-methyl 7-amino-7-iminoheptanethioate;methyl 7-amino-7-iminoheptanoate;5-methylsulfanylpentanimidamide;methyl thiocyanate;6-oxoheptanimidamide;2-propanoyloxyethanesulfonic acid;2-sulfanylethyl propanoate;triethyl(3-propanoyloxypropyl)azanium
CID 159837737
2-butanoyloxyethanesulfonic acid;2-butanoyloxyethyl(triethyl)azanium;nonakis(chromen-2-one);2-(diaminomethylideneamino)ethyl butanoate;2-(diethylamino)ethyl butanoate;1-(diethylamino)heptan-4-one;bis((2,5-dioxopyrrolidin-1-yl) pentanoate);4-oxoheptane-1-sulfonic acid;2-(4-oxoheptyl)guanidine;2-phosphonooxyethyl butanoate;propyl cyanate;triethyl(4-oxoheptyl)azanium
CID 159810636
8-O-(2,5-dioxopyrrolidin-1-yl) 1-O-dodecyl octanedioate
CID 176740436
5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-propyl pentanedioate
CID 88545010
(2,5-dioxopyrrolidin-1-yl) pentadecanoate
CID 13377057
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-(butanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 129271799
2-butylsulfanylethanamine;N'-[4-(2-butylsulfanylethylamino)-4-oxobutyl]-4-ethyl-2-methylpentanediamide;(2,5-dioxopyrrolidin-1-yl) 4-[(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)amino]butanoate
CID 90905738
6-thiocyanatohexyl butanoate
CID 129069436
aminomethoxy(methyl)phosphinic acid;(2,5-dioxopyrrolidin-1-yl) propanoate;methyl-[(propanoylamino)methoxy]phosphinic acid
CID 157180874
(2,5-dioxopyrrolidin-1-yl) 5-oxo-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-phosphonooxyethylcarbamoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]pentanoate
CID 170434261
(2,5-dioxopyrrolidin-1-yl) 4-oxo-4-propylsulfanylbutanoate
CID 90193619
[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-4,8-dioxooctoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
CID 58418345

Frequently Asked Questions

What is the IUPAC name of benzene;tris((butanoylamino)methyl dihydrogen phosphate);butyl cyanate;butyl thiocyanate;bis(N-[(diaminomethylideneamino)methyl]butanamide);bis((diaminomethylideneamino)methyl butanoate);tetrakis((2,5-dioxopyrrolidin-1-yl) pentanoate);3-methylsulfanylpropanimidamide;methyl thiocyanate;phosphonooxymethyl butanoate?
The IUPAC name of benzene;tris((butanoylamino)methyl dihydrogen phosphate);butyl cyanate;butyl thiocyanate;bis(N-[(diaminomethylideneamino)methyl]butanamide);bis((diaminomethylideneamino)methyl butanoate);tetrakis((2,5-dioxopyrrolidin-1-yl) pentanoate);3-methylsulfanylpropanimidamide;methyl thiocyanate;phosphonooxymethyl butanoate (CID 161177778) is benzene;tris((butanoylamino)methyl dihydrogen phosphate);butyl cyanate;butyl thiocyanate;bis(N-[(diaminomethylideneamino)methyl]butanamide);bis((diaminomethylideneamino)methyl butanoate);tetrakis((2,5-dioxopyrrolidin-1-yl) pentanoate);3-methylsulfanylpropanimidamide;methyl thiocyanate;phosphonooxymethyl butanoate.
What is the SMILES notation for benzene;tris((butanoylamino)methyl dihydrogen phosphate);butyl cyanate;butyl thiocyanate;bis(N-[(diaminomethylideneamino)methyl]butanamide);bis((diaminomethylideneamino)methyl butanoate);tetrakis((2,5-dioxopyrrolidin-1-yl) pentanoate);3-methylsulfanylpropanimidamide;methyl thiocyanate;phosphonooxymethyl butanoate?
The canonical SMILES for benzene;tris((butanoylamino)methyl dihydrogen phosphate);butyl cyanate;butyl thiocyanate;bis(N-[(diaminomethylideneamino)methyl]butanamide);bis((diaminomethylideneamino)methyl butanoate);tetrakis((2,5-dioxopyrrolidin-1-yl) pentanoate);3-methylsulfanylpropanimidamide;methyl thiocyanate;phosphonooxymethyl butanoate is CCCC(=O)NCN=C(N)N.CCCC(=O)NCN=C(N)N.CCCC(=O)NCOP(=O)(O)O.CCCC(=O)NCOP(=O)(O)O.CCCC(=O)NCOP(=O)(O)O.CCCC(=O)OCN=C(N)N.CCCC(=O)OCN=C(N)N.CCCC(=O)OCOP(=O)(O)O.CCCC(=O)OCOP(=O)(O)O.CCCC(=O)OCOP(=O)(O)O.CCCCC(=O)ON1C(=O)CCC1=O.CCCCC(=O)ON1C(=O)CCC1=O.CCCCC(=O)ON1C(=O)CCC1=O.CCCCC(=O)ON1C(=O)CCC1=O.CCCCOC#N.CCCCOC#N.CCCCOC#N.CCCCOC#N.CCCCSC#N.CCCCSC#N.CSC#N.[H]/N=C(/N)CCSC.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;tris((butanoylamino)methyl dihydrogen phosphate);butyl cyanate;butyl thiocyanate;bis(N-[(diaminomethylideneamino)methyl]butanamide);bis((diaminomethylideneamino)methyl butanoate);tetrakis((2,5-dioxopyrrolidin-1-yl) pentanoate);3-methylsulfanylpropanimidamide;methyl thiocyanate;phosphonooxymethyl butanoate?
The InChIKey is USASXFMVTBXHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/4C9H13NO4.2C6H14N4O.2C6H13N3O2.11C6H6.3C5H12NO5P.4C5H9NO.2C5H9NS.3C5H11O6P.C4H10N2S.C2H3NS/c4*1-2-3-4-9(13)14-10-7(11)5-6-8(10)12;2*1-2-3-5(11)9-4-10-6(7)8;2*1-2-3-5(10)11-4-9-6(7)8;11*1-2-4-6-5-3-1;3*1-2-3-5(7)6-4-11-12(8,9)10;6*1-2-3-4-7-5-6;3*1-2-3-5(6)10-4-11-12(7,8)9;1-7-3-2-4(5)6;1-4-2-3/h4*2-6H2,1H3;2*2-4H2,1H3,(H,9,11)(H4,7,8,10);2*2-4H2,1H3,(H4,7,8,9);11*1-6H;3*2-4H2,1H3,(H,6,7)(H2,8,9,10);6*2-4H2,1H3;3*2-4H2,1H3,(H2,7,8,9);2-3H2,1H3,(H3,5,6);1H3.
What are the key properties of benzene;tris((butanoylamino)methyl dihydrogen phosphate);butyl cyanate;butyl thiocyanate;bis(N-[(diaminomethylideneamino)methyl]butanamide);bis((diaminomethylideneamino)methyl butanoate);tetrakis((2,5-dioxopyrrolidin-1-yl) pentanoate);3-methylsulfanylpropanimidamide;methyl thiocyanate;phosphonooxymethyl butanoate?
benzene;tris((butanoylamino)methyl dihydrogen phosphate);butyl cyanate;butyl thiocyanate;bis(N-[(diaminomethylideneamino)methyl]butanamide);bis((diaminomethylideneamino)methyl butanoate);tetrakis((2,5-dioxopyrrolidin-1-yl) pentanoate);3-methylsulfanylpropanimidamide;methyl thiocyanate;phosphonooxymethyl butanoate has a molecular weight of 4294.84 g/mol, XLogP of 30.82, 83 rotatable bonds, 27 hydrogen bond donors, and 63 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;tris((butanoylamino)methyl dihydrogen phosphate);butyl cyanate;butyl thiocyanate;bis(N-[(diaminomethylideneamino)methyl]butanamide);bis((diaminomethylideneamino)methyl butanoate);tetrakis((2,5-dioxopyrrolidin-1-yl) pentanoate);3-methylsulfanylpropanimidamide;methyl thiocyanate;phosphonooxymethyl butanoate is sourced from PubChem (CID 161177778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).