(4-carbamothioylphenyl) 4-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate;(4-carbamothioylphenyl) 5-(2-amino-2-oxoethyl)-2-(3,4-dinitrooxybutanoyloxy)benzoate;methane;morpholin-4-ium;[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-4-(4-nitrooxybutanoylamino)benzoate;[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-(4-methyl-5-nitrooxy-2-oxopentyl)-2-(3-nitrooxypentanoyloxy)benzoate;piperidine

C101H119N18O49P2S6- — CID 158273100

IUPAC(4-carbamothioylphenyl) 4-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate;(4-carbamothioylphenyl) 5-(2-amino-2-oxoethyl)-2-(3,4-dinitrooxybutanoyloxy)benzoate;methane;morpholin-4-ium;[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-4-(4-nitrooxybutanoylamino)benzoate;[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-(4-methyl-5-nitrooxy-2-oxopentyl)-2-(3-nitrooxypentanoyloxy)benzoate;piperidine
SMILESC.C1CCNCC1.C1COCC[NH2+]1.CCC(CC(=O)Oc1ccc(CC(=O)CC(C)CO[N+](=O)[O-])cc1C(=O)Oc1ccc(P(=S)([S-])N2CCOCC2)cc1)O[N+](=O)[O-].NC(=O)Cc1ccc(OC(=O)CC(CO[N+](=O)[O-])O[N+](=O)[O-])c(C(=O)Oc2ccc(C(N)=S)cc2)c1.NC(=S)c1ccc(OC(=O)c2ccc(N)cc2OC(=O)CC(CO[N+](=O)[O-])O[N+](=O)[O-])cc1.O=C(CCCO[N+](=O)[O-])Nc1ccc(C(=O)Oc2ccc(P(=S)([S-])N3CCOCC3)cc2)c(OC(=O)CC(CO[N+](=O)[O-])O[N+](=O)[O-])c1
InChIInChI=1S/C28H34N3O12PS2.C25H28N5O15PS2.C20H18N4O11S.C18H16N4O10S.C5H11N.C4H9NO.CH4/c1-3-22(43-31(37)38)17-27(33)42-26-9-4-20(15-21(32)14-19(2)18-40-30(35)36)16-25(26)28(34)41-23-5-7-24(8-6-23)44(45,46)29-10-12-39-13-11-29;31-23(2-1-11-41-28(34)35)26-17-3-8-21(22(14-17)44-24(32)15-19(45-30(38)39)16-42-29(36)37)25(33)43-18-4-6-20(7-5-18)46(47,48)27-9-12-40-13-10-27;21-17(25)8-11-1-6-16(34-18(26)9-14(35-24(30)31)10-32-23(28)29)15(7-11)20(27)33-13-4-2-12(3-5-13)19(22)36;19-11-3-6-14(18(24)30-12-4-1-10(2-5-12)17(20)33)15(7-11)31-16(23)8-13(32-22(27)28)9-29-21(25)26;1-2-4-6-5-3-1;1-3-6-4-2-5-1;/h4-9,16,19,22H,3,10-15,17-18H2,1-2H3,(H,45,46);3-8,14,19H,1-2,9-13,15-16H2,(H,26,31)(H,47,48);1-7,14H,8-10H2,(H2,21,25)(H2,22,36);1-7,13H,8-9,19H2,(H2,20,33);6H,1-5H2;5H,1-4H2;1H4/p-1
InChIKeyGJHBXTTWLXDBIS-UHFFFAOYSA-M
MW2623.49 g/mol
LogP6.90
Rot. Bonds59

About (4-carbamothioylphenyl) 4-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate;(4-carbamothioylphenyl) 5-(2-amino-2-oxoethyl)-2-(3,4-dinitrooxybutanoyloxy)benzoate;methane;morpholin-4-ium;[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-4-(4-nitrooxybutanoylamino)benzoate;[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-(4-methyl-5-nitrooxy-2-oxopentyl)-2-(3-nitrooxypentanoyloxy)benzoate;piperidine

(4-carbamothioylphenyl) 4-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate;(4-carbamothioylphenyl) 5-(2-amino-2-oxoethyl)-2-(3,4-dinitrooxybutanoyloxy)benzoate;methane;morpholin-4-ium;[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-4-(4-nitrooxybutanoylamino)benzoate;[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-(4-methyl-5-nitrooxy-2-oxopentyl)-2-(3-nitrooxypentanoyloxy)benzoate;piperidine (PubChem CID 158273100) has the molecular formula C101H119N18O49P2S6- and a molecular weight of 2623.49 g/mol. Its IUPAC name is (4-carbamothioylphenyl) 4-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate;(4-carbamothioylphenyl) 5-(2-amino-2-oxoethyl)-2-(3,4-dinitrooxybutanoyloxy)benzoate;methane;morpholin-4-ium;[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-4-(4-nitrooxybutanoylamino)benzoate;[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-(4-methyl-5-nitrooxy-2-oxopentyl)-2-(3-nitrooxypentanoyloxy)benzoate;piperidine.

Molecular Properties

Compound Name(4-carbamothioylphenyl) 4-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate;(4-carbamothioylphenyl) 5-(2-amino-2-oxoethyl)-2-(3,4-dinitrooxybutanoyloxy)benzoate;methane;morpholin-4-ium;[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-4-(4-nitrooxybutanoylamino)benzoate;[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-(4-methyl-5-nitrooxy-2-oxopentyl)-2-(3-nitrooxypentanoyloxy)benzoate;piperidine
PubChem CID158273100
Molecular FormulaC101H119N18O49P2S6-
Molecular Weight2623.49 g/mol
Exact Mass2621.52
IUPAC Name(4-carbamothioylphenyl) 4-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate;(4-carbamothioylphenyl) 5-(2-amino-2-oxoethyl)-2-(3,4-dinitrooxybutanoyloxy)benzoate;methane;morpholin-4-ium;[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-4-(4-nitrooxybutanoylamino)benzoate;[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-(4-methyl-5-nitrooxy-2-oxopentyl)-2-(3-nitrooxypentanoyloxy)benzoate;piperidine
SMILESC.C1CCNCC1.C1COCC[NH2+]1.CCC(CC(=O)Oc1ccc(CC(=O)CC(C)CO[N+](=O)[O-])cc1C(=O)Oc1ccc(P(=S)([S-])N2CCOCC2)cc1)O[N+](=O)[O-].NC(=O)Cc1ccc(OC(=O)CC(CO[N+](=O)[O-])O[N+](=O)[O-])c(C(=O)Oc2ccc(C(N)=S)cc2)c1.NC(=S)c1ccc(OC(=O)c2ccc(N)cc2OC(=O)CC(CO[N+](=O)[O-])O[N+](=O)[O-])cc1.O=C(CCCO[N+](=O)[O-])Nc1ccc(C(=O)Oc2ccc(P(=S)([S-])N3CCOCC3)cc2)c(OC(=O)CC(CO[N+](=O)[O-])O[N+](=O)[O-])c1
InChIInChI=1S/C28H34N3O12PS2.C25H28N5O15PS2.C20H18N4O11S.C18H16N4O10S.C5H11N.C4H9NO.CH4/c1-3-22(43-31(37)38)17-27(33)42-26-9-4-20(15-21(32)14-19(2)18-40-30(35)36)16-25(26)28(34)41-23-5-7-24(8-6-23)44(45,46)29-10-12-39-13-11-29;31-23(2-1-11-41-28(34)35)26-17-3-8-21(22(14-17)44-24(32)15-19(45-30(38)39)16-42-29(36)37)25(33)43-18-4-6-20(7-5-18)46(47,48)27-9-12-40-13-10-27;21-17(25)8-11-1-6-16(34-18(26)9-14(35-24(30)31)10-32-23(28)29)15(7-11)20(27)33-13-4-2-12(3-5-13)19(22)36;19-11-3-6-14(18(24)30-12-4-1-10(2-5-12)17(20)33)15(7-11)31-16(23)8-13(32-22(27)28)9-29-21(25)26;1-2-4-6-5-3-1;1-3-6-4-2-5-1;/h4-9,16,19,22H,3,10-15,17-18H2,1-2H3,(H,45,46);3-8,14,19H,1-2,9-13,15-16H2,(H,26,31)(H,47,48);1-7,14H,8-10H2,(H2,21,25)(H2,22,36);1-7,13H,8-9,19H2,(H2,20,33);6H,1-5H2;5H,1-4H2;1H4/p-1
InChIKeyGJHBXTTWLXDBIS-UHFFFAOYSA-M
XLogP6.90
TPSA911.86 Ų
H-Bond Donors7
H-Bond Acceptors57
Rotatable Bonds59
Heavy Atoms176
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002623.49
LogP ≤ 56.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1057

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-carbamothioylphenyl) 4-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate;(4-carbamothioylphenyl) 5-(2-amino-2-oxoethyl)-2-(3,4-dinitrooxybutanoyloxy)benzoate;methane;morpholin-4-ium;[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-4-(4-nitrooxybutanoylamino)benzoate;[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-(4-methyl-5-nitrooxy-2-oxopentyl)-2-(3-nitrooxypentanoyloxy)benzoate;piperidine with MolForge

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Related Compounds

[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-acetamido-2-(3,4-dinitrooxybutanoyloxy)benzoate
CID 140648945
[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 4-acetamido-2-(3,4-dinitrooxybutanoyloxy)benzoate;[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 4-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate;[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 5-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate;[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 2-(4-nitrooxybutanoyloxy)-5-(2-oxohexyl)benzoate;[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 2-(4-nitrooxybutanoyloxy)-4-(pentanoylamino)benzoate
CID 160562512
(4-carbamothioylphenyl) 4-(4-nitrooxybutanoylamino)-2-(4-nitrooxybutanoyloxy)benzoate
CID 144534553
[4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate
CID 90323399
(4-carbamothioylphenyl) 2-(4-nitrooxybutanoyloxy)-4-(pentanoylamino)benzoate
CID 90323546
(4-carbamothioylphenyl) 2-(3,4-dinitrooxybutanoyloxy)-5-(2-oxopropyl)benzoate
CID 161481348
[4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-5-ethylbenzoate
CID 158992935
(4-carbamothioylphenyl) 2-(4-nitrooxybutanoyloxy)-5-(2-oxohexyl)benzoate
CID 158156431
[4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-acetamido-2-(4-nitrooxybutanoyloxy)benzoate
CID 90323404
[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-azido-2-(4-nitrooxybutanoyloxy)benzoate
CID 140648941
[4-[methoxysulfanyl(morpholin-4-yl)phosphanyl]phenyl] 2-hydroxy-4-(4-nitrooxybutanoylamino)benzoate
CID 144534370
(4-carbamothioylphenyl) 2-acetyloxy-4-(pentanoylamino)benzoate
CID 90323403

Frequently Asked Questions

What is the IUPAC name of (4-carbamothioylphenyl) 4-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate;(4-carbamothioylphenyl) 5-(2-amino-2-oxoethyl)-2-(3,4-dinitrooxybutanoyloxy)benzoate;methane;morpholin-4-ium;[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-4-(4-nitrooxybutanoylamino)benzoate;[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-(4-methyl-5-nitrooxy-2-oxopentyl)-2-(3-nitrooxypentanoyloxy)benzoate;piperidine?
The IUPAC name of (4-carbamothioylphenyl) 4-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate;(4-carbamothioylphenyl) 5-(2-amino-2-oxoethyl)-2-(3,4-dinitrooxybutanoyloxy)benzoate;methane;morpholin-4-ium;[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-4-(4-nitrooxybutanoylamino)benzoate;[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-(4-methyl-5-nitrooxy-2-oxopentyl)-2-(3-nitrooxypentanoyloxy)benzoate;piperidine (CID 158273100) is (4-carbamothioylphenyl) 4-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate;(4-carbamothioylphenyl) 5-(2-amino-2-oxoethyl)-2-(3,4-dinitrooxybutanoyloxy)benzoate;methane;morpholin-4-ium;[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-4-(4-nitrooxybutanoylamino)benzoate;[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-(4-methyl-5-nitrooxy-2-oxopentyl)-2-(3-nitrooxypentanoyloxy)benzoate;piperidine.
What is the SMILES notation for (4-carbamothioylphenyl) 4-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate;(4-carbamothioylphenyl) 5-(2-amino-2-oxoethyl)-2-(3,4-dinitrooxybutanoyloxy)benzoate;methane;morpholin-4-ium;[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-4-(4-nitrooxybutanoylamino)benzoate;[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-(4-methyl-5-nitrooxy-2-oxopentyl)-2-(3-nitrooxypentanoyloxy)benzoate;piperidine?
The canonical SMILES for (4-carbamothioylphenyl) 4-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate;(4-carbamothioylphenyl) 5-(2-amino-2-oxoethyl)-2-(3,4-dinitrooxybutanoyloxy)benzoate;methane;morpholin-4-ium;[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-4-(4-nitrooxybutanoylamino)benzoate;[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-(4-methyl-5-nitrooxy-2-oxopentyl)-2-(3-nitrooxypentanoyloxy)benzoate;piperidine is C.C1CCNCC1.C1COCC[NH2+]1.CCC(CC(=O)Oc1ccc(CC(=O)CC(C)CO[N+](=O)[O-])cc1C(=O)Oc1ccc(P(=S)([S-])N2CCOCC2)cc1)O[N+](=O)[O-].NC(=O)Cc1ccc(OC(=O)CC(CO[N+](=O)[O-])O[N+](=O)[O-])c(C(=O)Oc2ccc(C(N)=S)cc2)c1.NC(=S)c1ccc(OC(=O)c2ccc(N)cc2OC(=O)CC(CO[N+](=O)[O-])O[N+](=O)[O-])cc1.O=C(CCCO[N+](=O)[O-])Nc1ccc(C(=O)Oc2ccc(P(=S)([S-])N3CCOCC3)cc2)c(OC(=O)CC(CO[N+](=O)[O-])O[N+](=O)[O-])c1.
What is the InChIKey of (4-carbamothioylphenyl) 4-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate;(4-carbamothioylphenyl) 5-(2-amino-2-oxoethyl)-2-(3,4-dinitrooxybutanoyloxy)benzoate;methane;morpholin-4-ium;[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-4-(4-nitrooxybutanoylamino)benzoate;[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-(4-methyl-5-nitrooxy-2-oxopentyl)-2-(3-nitrooxypentanoyloxy)benzoate;piperidine?
The InChIKey is GJHBXTTWLXDBIS-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H34N3O12PS2.C25H28N5O15PS2.C20H18N4O11S.C18H16N4O10S.C5H11N.C4H9NO.CH4/c1-3-22(43-31(37)38)17-27(33)42-26-9-4-20(15-21(32)14-19(2)18-40-30(35)36)16-25(26)28(34)41-23-5-7-24(8-6-23)44(45,46)29-10-12-39-13-11-29;31-23(2-1-11-41-28(34)35)26-17-3-8-21(22(14-17)44-24(32)15-19(45-30(38)39)16-42-29(36)37)25(33)43-18-4-6-20(7-5-18)46(47,48)27-9-12-40-13-10-27;21-17(25)8-11-1-6-16(34-18(26)9-14(35-24(30)31)10-32-23(28)29)15(7-11)20(27)33-13-4-2-12(3-5-13)19(22)36;19-11-3-6-14(18(24)30-12-4-1-10(2-5-12)17(20)33)15(7-11)31-16(23)8-13(32-22(27)28)9-29-21(25)26;1-2-4-6-5-3-1;1-3-6-4-2-5-1;/h4-9,16,19,22H,3,10-15,17-18H2,1-2H3,(H,45,46);3-8,14,19H,1-2,9-13,15-16H2,(H,26,31)(H,47,48);1-7,14H,8-10H2,(H2,21,25)(H2,22,36);1-7,13H,8-9,19H2,(H2,20,33);6H,1-5H2;5H,1-4H2;1H4/p-1.
What are the key properties of (4-carbamothioylphenyl) 4-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate;(4-carbamothioylphenyl) 5-(2-amino-2-oxoethyl)-2-(3,4-dinitrooxybutanoyloxy)benzoate;methane;morpholin-4-ium;[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-4-(4-nitrooxybutanoylamino)benzoate;[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-(4-methyl-5-nitrooxy-2-oxopentyl)-2-(3-nitrooxypentanoyloxy)benzoate;piperidine?
(4-carbamothioylphenyl) 4-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate;(4-carbamothioylphenyl) 5-(2-amino-2-oxoethyl)-2-(3,4-dinitrooxybutanoyloxy)benzoate;methane;morpholin-4-ium;[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-4-(4-nitrooxybutanoylamino)benzoate;[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-(4-methyl-5-nitrooxy-2-oxopentyl)-2-(3-nitrooxypentanoyloxy)benzoate;piperidine has a molecular weight of 2623.49 g/mol, XLogP of 6.90, 59 rotatable bonds, 7 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamothioylphenyl) 4-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate;(4-carbamothioylphenyl) 5-(2-amino-2-oxoethyl)-2-(3,4-dinitrooxybutanoyloxy)benzoate;methane;morpholin-4-ium;[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-4-(4-nitrooxybutanoylamino)benzoate;[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-(4-methyl-5-nitrooxy-2-oxopentyl)-2-(3-nitrooxypentanoyloxy)benzoate;piperidine is sourced from PubChem (CID 158273100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).