2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetic acid;[(4S)-4-[2-(diaminomethylideneamino)ethyl]-3,7-dioxo-2,5-diazabicyclo[6.3.1]dodeca-1(11),8(12),9-trien-10-yl]methyl-methyl-phenylsulfanium;[4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate

C57H63N12O11S+ — CID 159313575

IUPAC2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetic acid;[(4S)-4-[2-(diaminomethylideneamino)ethyl]-3,7-dioxo-2,5-diazabicyclo[6.3.1]dodeca-1(11),8(12),9-trien-10-yl]methyl-methyl-phenylsulfanium;[4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
SMILESCN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1.C[S+](Cc1cc2cc(c1)C(=O)CN[C@@H](CCN=C(N)N)C(=O)N2)c1ccccc1.NC(N)=Nc1ccc(C(=O)Oc2ccc(CC(=O)O)cc2)cc1
InChIInChI=1S/C21H25N5O2S.C20H22N4O5.C16H15N3O4/c1-29(17-5-3-2-4-6-17)13-14-9-15-11-16(10-14)26-20(28)18(25-12-19(15)27)7-8-24-21(22)23;1-24(2)17(25)12-28-18(26)11-13-3-9-16(10-4-13)29-19(27)14-5-7-15(8-6-14)23-20(21)22;17-16(18)19-12-5-3-11(4-6-12)15(22)23-13-7-1-10(2-8-13)9-14(20)21/h2-6,9-11,18,25H,7-8,12-13H2,1H3,(H4-,22,23,24,26,28);3-10H,11-12H2,1-2H3,(H4,21,22,23);1-8H,9H2,(H,20,21)(H4,17,18,19)/p+1/t18-,29?;;/m0../s1
InChIKeyLCVUJWQIJKUNDY-ARXVGEBQSA-O
MW1124.27 g/mol
LogP3.67
Rot. Bonds18

About 2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetic acid;[(4S)-4-[2-(diaminomethylideneamino)ethyl]-3,7-dioxo-2,5-diazabicyclo[6.3.1]dodeca-1(11),8(12),9-trien-10-yl]methyl-methyl-phenylsulfanium;[4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate

2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetic acid;[(4S)-4-[2-(diaminomethylideneamino)ethyl]-3,7-dioxo-2,5-diazabicyclo[6.3.1]dodeca-1(11),8(12),9-trien-10-yl]methyl-methyl-phenylsulfanium;[4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate (PubChem CID 159313575) has the molecular formula C57H63N12O11S+ and a molecular weight of 1124.27 g/mol. Its IUPAC name is 2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetic acid;[(4S)-4-[2-(diaminomethylideneamino)ethyl]-3,7-dioxo-2,5-diazabicyclo[6.3.1]dodeca-1(11),8(12),9-trien-10-yl]methyl-methyl-phenylsulfanium;[4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate.

Molecular Properties

Compound Name2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetic acid;[(4S)-4-[2-(diaminomethylideneamino)ethyl]-3,7-dioxo-2,5-diazabicyclo[6.3.1]dodeca-1(11),8(12),9-trien-10-yl]methyl-methyl-phenylsulfanium;[4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
PubChem CID159313575
Molecular FormulaC57H63N12O11S+
Molecular Weight1124.27 g/mol
Exact Mass1123.45
IUPAC Name2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetic acid;[(4S)-4-[2-(diaminomethylideneamino)ethyl]-3,7-dioxo-2,5-diazabicyclo[6.3.1]dodeca-1(11),8(12),9-trien-10-yl]methyl-methyl-phenylsulfanium;[4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
SMILESCN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1.C[S+](Cc1cc2cc(c1)C(=O)CN[C@@H](CCN=C(N)N)C(=O)N2)c1ccccc1.NC(N)=Nc1ccc(C(=O)Oc2ccc(CC(=O)O)cc2)cc1
InChIInChI=1S/C21H25N5O2S.C20H22N4O5.C16H15N3O4/c1-29(17-5-3-2-4-6-17)13-14-9-15-11-16(10-14)26-20(28)18(25-12-19(15)27)7-8-24-21(22)23;1-24(2)17(25)12-28-18(26)11-13-3-9-16(10-4-13)29-19(27)14-5-7-15(8-6-14)23-20(21)22;17-16(18)19-12-5-3-11(4-6-12)15(22)23-13-7-1-10(2-8-13)9-14(20)21/h2-6,9-11,18,25H,7-8,12-13H2,1H3,(H4-,22,23,24,26,28);3-10H,11-12H2,1-2H3,(H4,21,22,23);1-8H,9H2,(H,20,21)(H4,17,18,19)/p+1/t18-,29?;;/m0../s1
InChIKeyLCVUJWQIJKUNDY-ARXVGEBQSA-O
XLogP3.67
TPSA387.91 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001124.27
LogP ≤ 53.67
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetic acid;[(4S)-4-[2-(diaminomethylideneamino)ethyl]-3,7-dioxo-2,5-diazabicyclo[6.3.1]dodeca-1(11),8(12),9-trien-10-yl]methyl-methyl-phenylsulfanium;[4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate with MolForge

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Related Compounds

[4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate;hydrochloride
CID 10113805
2-[2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]oxyethyl-trimethylazanium
CID 169038079
[4-(2-oxopropyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 144554287
2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetate
CID 53444070
[4-[2-[butyl(methyl)amino]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20575327
[4-(2-oxo-2-phenylmethoxycarbonyloxyethyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 170131573
[4-[2-(2-morpholin-4-yl-2-oxoethoxy)-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20555120
2-[4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]phenyl]acetic acid
CID 90432775
[4-[2-[ethyl(propyl)amino]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20575416
[4-[3-(dimethylamino)-3-oxopropanoyl]oxy-3-methylphenyl] 4-(diaminomethylideneamino)benzoate
CID 15942196
[4-[2-[2-(hexylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20555151
2-[4-[2,3,5,6-tetradeuterio-4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetic acid
CID 169440803

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetic acid;[(4S)-4-[2-(diaminomethylideneamino)ethyl]-3,7-dioxo-2,5-diazabicyclo[6.3.1]dodeca-1(11),8(12),9-trien-10-yl]methyl-methyl-phenylsulfanium;[4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate?
The IUPAC name of 2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetic acid;[(4S)-4-[2-(diaminomethylideneamino)ethyl]-3,7-dioxo-2,5-diazabicyclo[6.3.1]dodeca-1(11),8(12),9-trien-10-yl]methyl-methyl-phenylsulfanium;[4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate (CID 159313575) is 2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetic acid;[(4S)-4-[2-(diaminomethylideneamino)ethyl]-3,7-dioxo-2,5-diazabicyclo[6.3.1]dodeca-1(11),8(12),9-trien-10-yl]methyl-methyl-phenylsulfanium;[4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate.
What is the SMILES notation for 2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetic acid;[(4S)-4-[2-(diaminomethylideneamino)ethyl]-3,7-dioxo-2,5-diazabicyclo[6.3.1]dodeca-1(11),8(12),9-trien-10-yl]methyl-methyl-phenylsulfanium;[4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate?
The canonical SMILES for 2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetic acid;[(4S)-4-[2-(diaminomethylideneamino)ethyl]-3,7-dioxo-2,5-diazabicyclo[6.3.1]dodeca-1(11),8(12),9-trien-10-yl]methyl-methyl-phenylsulfanium;[4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate is CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1.C[S+](Cc1cc2cc(c1)C(=O)CN[C@@H](CCN=C(N)N)C(=O)N2)c1ccccc1.NC(N)=Nc1ccc(C(=O)Oc2ccc(CC(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetic acid;[(4S)-4-[2-(diaminomethylideneamino)ethyl]-3,7-dioxo-2,5-diazabicyclo[6.3.1]dodeca-1(11),8(12),9-trien-10-yl]methyl-methyl-phenylsulfanium;[4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate?
The InChIKey is LCVUJWQIJKUNDY-ARXVGEBQSA-O. The full InChI is InChI=1S/C21H25N5O2S.C20H22N4O5.C16H15N3O4/c1-29(17-5-3-2-4-6-17)13-14-9-15-11-16(10-14)26-20(28)18(25-12-19(15)27)7-8-24-21(22)23;1-24(2)17(25)12-28-18(26)11-13-3-9-16(10-4-13)29-19(27)14-5-7-15(8-6-14)23-20(21)22;17-16(18)19-12-5-3-11(4-6-12)15(22)23-13-7-1-10(2-8-13)9-14(20)21/h2-6,9-11,18,25H,7-8,12-13H2,1H3,(H4-,22,23,24,26,28);3-10H,11-12H2,1-2H3,(H4,21,22,23);1-8H,9H2,(H,20,21)(H4,17,18,19)/p+1/t18-,29?;;/m0../s1.
What are the key properties of 2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetic acid;[(4S)-4-[2-(diaminomethylideneamino)ethyl]-3,7-dioxo-2,5-diazabicyclo[6.3.1]dodeca-1(11),8(12),9-trien-10-yl]methyl-methyl-phenylsulfanium;[4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate?
2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetic acid;[(4S)-4-[2-(diaminomethylideneamino)ethyl]-3,7-dioxo-2,5-diazabicyclo[6.3.1]dodeca-1(11),8(12),9-trien-10-yl]methyl-methyl-phenylsulfanium;[4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate has a molecular weight of 1124.27 g/mol, XLogP of 3.67, 18 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetic acid;[(4S)-4-[2-(diaminomethylideneamino)ethyl]-3,7-dioxo-2,5-diazabicyclo[6.3.1]dodeca-1(11),8(12),9-trien-10-yl]methyl-methyl-phenylsulfanium;[4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate is sourced from PubChem (CID 159313575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).