(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

C169H260N25O34S10+ — CID 159837737

IUPAC(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
SMILESCC(=O)ON1C(=O)CCC1=O.CC(=O)ON1C(=O)CCC1=O.CC(=O)ON1C(=O)CCC1=O.CC(=O)ON1C(=O)CCC1=O.CCC(=O)OCCCN(CC)CC.CCC(=O)OCCC[N+](CC)(CC)CC.CCC(=O)OCCS.CCC(=O)OCCS(=O)(=O)O.CCCCN=C(N)N.CSC#N.CSC#N.CSC#N.CSC#N.CSC#N.CSC#N.[H]/N=C(/N)CCCCSC.[H]/N=C(\N)CCCCC(C)=O.[H]/N=C(\N)CCCCCC(=O)OC.[H]/N=C(\N)CCCCCC(=S)OC.[H]/N=C(\N)CCCCOC(=O)OC.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/C12H26NO2.C10H21NO2.C8H16N2O2.C8H16N2OS.C7H14N2O3.C7H14N2O.C6H14N2S.4C6H7NO4.10C6H6.C5H13N3.C5H10O5S.C5H10O2S.6C2H3NS/c1-5-12(14)15-11-9-10-13(6-2,7-3)8-4;1-4-10(12)13-9-7-8-11(5-2)6-3;1-12-8(11)6-4-2-3-5-7(9)10;1-11-8(12)6-4-2-3-5-7(9)10;1-11-7(10)12-5-3-2-4-6(8)9;1-6(10)4-2-3-5-7(8)9;1-9-5-3-2-4-6(7)8;4*1-4(8)11-7-5(9)2-3-6(7)10;10*1-2-4-6-5-3-1;1-2-3-4-8-5(6)7;1-2-5(6)10-3-4-11(7,8)9;1-2-5(6)7-3-4-8;6*1-4-2-3/h5-11H2,1-4H3;4-9H2,1-3H3;2*2-6H2,1H3,(H3,9,10);2-5H2,1H3,(H3,8,9);2-5H2,1H3,(H3,8,9);2-5H2,1H3,(H3,7,8);4*2-3H2,1H3;10*1-6H;2-4H2,1H3,(H4,6,7,8);2-4H2,1H3,(H,7,8,9);8H,2-4H2,1H3;6*1H3/q+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyWFDJZVDKRAVPPZ-UHFFFAOYSA-N
MW3506.75 g/mol
LogP31.23
Rot. Bonds56

About (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

(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 (PubChem CID 159837737) has the molecular formula C169H260N25O34S10+ and a molecular weight of 3506.75 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159837737
Molecular FormulaC169H260N25O34S10+
Molecular Weight3506.75 g/mol
Exact Mass3503.66
IUPAC Name(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
SMILESCC(=O)ON1C(=O)CCC1=O.CC(=O)ON1C(=O)CCC1=O.CC(=O)ON1C(=O)CCC1=O.CC(=O)ON1C(=O)CCC1=O.CCC(=O)OCCCN(CC)CC.CCC(=O)OCCC[N+](CC)(CC)CC.CCC(=O)OCCS.CCC(=O)OCCS(=O)(=O)O.CCCCN=C(N)N.CSC#N.CSC#N.CSC#N.CSC#N.CSC#N.CSC#N.[H]/N=C(/N)CCCCSC.[H]/N=C(\N)CCCCC(C)=O.[H]/N=C(\N)CCCCCC(=O)OC.[H]/N=C(\N)CCCCCC(=S)OC.[H]/N=C(\N)CCCCOC(=O)OC.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/C12H26NO2.C10H21NO2.C8H16N2O2.C8H16N2OS.C7H14N2O3.C7H14N2O.C6H14N2S.4C6H7NO4.10C6H6.C5H13N3.C5H10O5S.C5H10O2S.6C2H3NS/c1-5-12(14)15-11-9-10-13(6-2,7-3)8-4;1-4-10(12)13-9-7-8-11(5-2)6-3;1-12-8(11)6-4-2-3-5-7(9)10;1-11-8(12)6-4-2-3-5-7(9)10;1-11-7(10)12-5-3-2-4-6(8)9;1-6(10)4-2-3-5-7(8)9;1-9-5-3-2-4-6(7)8;4*1-4(8)11-7-5(9)2-3-6(7)10;10*1-2-4-6-5-3-1;1-2-3-4-8-5(6)7;1-2-5(6)10-3-4-11(7,8)9;1-2-5(6)7-3-4-8;6*1-4-2-3/h5-11H2,1-4H3;4-9H2,1-3H3;2*2-6H2,1H3,(H3,9,10);2-5H2,1H3,(H3,8,9);2-5H2,1H3,(H3,8,9);2-5H2,1H3,(H3,7,8);4*2-3H2,1H3;10*1-6H;2-4H2,1H3,(H4,6,7,8);2-4H2,1H3,(H,7,8,9);8H,2-4H2,1H3;6*1H3/q+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyWFDJZVDKRAVPPZ-UHFFFAOYSA-N
XLogP31.23
TPSA962.15 Ų
H-Bond Donors14
H-Bond Acceptors55
Rotatable Bonds56
Heavy Atoms238
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003506.75
LogP ≤ 531.23
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1055

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

2-acetamidoethanesulfonic acid;2-acetyloxyethanesulfonic acid;benzene;3-methoxycarbonyloxypropane-1-sulfonic acid;4-methoxy-4-oxobutane-1-sulfonic acid;3-methoxypropane-1-sulfonic acid;methyl cyanate;2-methylsulfanylethanesulfonic acid;5-oxoheptane-1-sulfonic acid;pentane-1-sulfonic acid;triethyl(3-oxobutyl)azanium
CID 159523183
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
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
N-[2-(diethylamino)ethyl]acetamide;6-(diethylamino)hexan-3-one;3-(diethylamino)propyl methyl carbonate;N,N-diethyl-3-methoxypropan-1-amine;N,N-diethyl-2-methylsulfanylethanamine;N,N-diethylpentan-1-amine;octakis((2,5-dioxopyrrolidin-1-yl) propanoate);2-ethoxy-N,N-diethylethanamine;methyl 5-(diethylamino)pentanoate;quinoline
CID 160797111
tris([6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium);tris((2,5-dioxopyrrolidin-1-yl) propanoate);hexanimidamide;O-methyl 7-amino-7-iminoheptanethioate;6-oxoheptanimidamide
CID 158541941
8-O-(2,5-dioxopyrrolidin-1-yl) 1-O-dodecyl octanedioate
CID 176740436
(2,5-dioxopyrrolidin-1-yl)oxycarbonyl heptadecanoate
CID 87411738
(2,5-dioxopyrrolidin-1-yl) (2S)-6-(diaminomethylideneamino)-2-(propanoylamino)hexanoate
CID 139351749
3-(diethylamino)propyl octadecanoate
CID 139896219
(2,5-dioxopyrrolidin-1-yl) 6-oxoheptanoate;ethane
CID 156842096
benzene;methanamine;methyl 5-(diethylamino)pentanoate
CID 157306239
(2,5-dioxopyrrolidin-1-yl) 8-oxononanoate
CID 88976208

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)ON1C(=O)CCC1=O.CC(=O)ON1C(=O)CCC1=O.CC(=O)ON1C(=O)CCC1=O.CC(=O)ON1C(=O)CCC1=O.CCC(=O)OCCCN(CC)CC.CCC(=O)OCCC[N+](CC)(CC)CC.CCC(=O)OCCS.CCC(=O)OCCS(=O)(=O)O.CCCCN=C(N)N.CSC#N.CSC#N.CSC#N.CSC#N.CSC#N.CSC#N.[H]/N=C(/N)CCCCSC.[H]/N=C(\N)CCCCC(C)=O.[H]/N=C(\N)CCCCCC(=O)OC.[H]/N=C(\N)CCCCCC(=S)OC.[H]/N=C(\N)CCCCOC(=O)OC.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.
What is the InChIKey of (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?
The InChIKey is WFDJZVDKRAVPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26NO2.C10H21NO2.C8H16N2O2.C8H16N2OS.C7H14N2O3.C7H14N2O.C6H14N2S.4C6H7NO4.10C6H6.C5H13N3.C5H10O5S.C5H10O2S.6C2H3NS/c1-5-12(14)15-11-9-10-13(6-2,7-3)8-4;1-4-10(12)13-9-7-8-11(5-2)6-3;1-12-8(11)6-4-2-3-5-7(9)10;1-11-8(12)6-4-2-3-5-7(9)10;1-11-7(10)12-5-3-2-4-6(8)9;1-6(10)4-2-3-5-7(8)9;1-9-5-3-2-4-6(7)8;4*1-4(8)11-7-5(9)2-3-6(7)10;10*1-2-4-6-5-3-1;1-2-3-4-8-5(6)7;1-2-5(6)10-3-4-11(7,8)9;1-2-5(6)7-3-4-8;6*1-4-2-3/h5-11H2,1-4H3;4-9H2,1-3H3;2*2-6H2,1H3,(H3,9,10);2-5H2,1H3,(H3,8,9);2-5H2,1H3,(H3,8,9);2-5H2,1H3,(H3,7,8);4*2-3H2,1H3;10*1-6H;2-4H2,1H3,(H4,6,7,8);2-4H2,1H3,(H,7,8,9);8H,2-4H2,1H3;6*1H3/q+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;.
What are the key properties of (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?
(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 has a molecular weight of 3506.75 g/mol, XLogP of 31.23, 56 rotatable bonds, 14 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159837737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).