1-[2-[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenoxy]sulfonylphenyl]sulfonylpiperidine-4-carboxylic acid;[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 3-methylquinoline-8-sulfonate;ethyl 1-[2-[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenoxy]sulfonylphenyl]sulfonylpiperidine-4-carboxylate;hydrochloride

C69H89ClN12O23S5 — CID 159549147

IUPAC1-[2-[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenoxy]sulfonylphenyl]sulfonylpiperidine-4-carboxylic acid;[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 3-methylquinoline-8-sulfonate;ethyl 1-[2-[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenoxy]sulfonylphenyl]sulfonylpiperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccccc2S(=O)(=O)Oc2cc(C)cc(OCCCON=C(N)N)c2)CC1.Cc1cc(OCCCON=C(N)N)cc(OS(=O)(=O)c2cccc3cc(C)cnc23)c1.Cc1cc(OCCCON=C(N)N)cc(OS(=O)(=O)c2ccccc2S(=O)(=O)N2CCC(C(=O)O)CC2)c1.Cl
InChIInChI=1S/C25H34N4O9S2.C23H30N4O9S2.C21H24N4O5S.ClH/c1-3-35-24(30)19-9-11-29(12-10-19)39(31,32)22-7-4-5-8-23(22)40(33,34)38-21-16-18(2)15-20(17-21)36-13-6-14-37-28-25(26)27;1-16-13-18(34-11-4-12-35-26-23(24)25)15-19(14-16)36-38(32,33)21-6-3-2-5-20(21)37(30,31)27-9-7-17(8-10-27)22(28)29;1-14-10-17(28-7-4-8-29-25-21(22)23)12-18(11-14)30-31(26,27)19-6-3-5-16-9-15(2)13-24-20(16)19;/h4-5,7-8,15-17,19H,3,6,9-14H2,1-2H3,(H4,26,27,28);2-3,5-6,13-15,17H,4,7-12H2,1H3,(H,28,29)(H4,24,25,26);3,5-6,9-13H,4,7-8H2,1-2H3,(H4,22,23,25);1H
InChIKeyJGKWYDZJMQKDOZ-UHFFFAOYSA-N
MW1650.32 g/mol
LogP5.94
Rot. Bonds34

About 1-[2-[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenoxy]sulfonylphenyl]sulfonylpiperidine-4-carboxylic acid;[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 3-methylquinoline-8-sulfonate;ethyl 1-[2-[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenoxy]sulfonylphenyl]sulfonylpiperidine-4-carboxylate;hydrochloride

1-[2-[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenoxy]sulfonylphenyl]sulfonylpiperidine-4-carboxylic acid;[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 3-methylquinoline-8-sulfonate;ethyl 1-[2-[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenoxy]sulfonylphenyl]sulfonylpiperidine-4-carboxylate;hydrochloride (PubChem CID 159549147) has the molecular formula C69H89ClN12O23S5 and a molecular weight of 1650.32 g/mol. Its IUPAC name is 1-[2-[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenoxy]sulfonylphenyl]sulfonylpiperidine-4-carboxylic acid;[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 3-methylquinoline-8-sulfonate;ethyl 1-[2-[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenoxy]sulfonylphenyl]sulfonylpiperidine-4-carboxylate;hydrochloride.

Molecular Properties

Compound Name1-[2-[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenoxy]sulfonylphenyl]sulfonylpiperidine-4-carboxylic acid;[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 3-methylquinoline-8-sulfonate;ethyl 1-[2-[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenoxy]sulfonylphenyl]sulfonylpiperidine-4-carboxylate;hydrochloride
PubChem CID159549147
Molecular FormulaC69H89ClN12O23S5
Molecular Weight1650.32 g/mol
Exact Mass1648.45
IUPAC Name1-[2-[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenoxy]sulfonylphenyl]sulfonylpiperidine-4-carboxylic acid;[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 3-methylquinoline-8-sulfonate;ethyl 1-[2-[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenoxy]sulfonylphenyl]sulfonylpiperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccccc2S(=O)(=O)Oc2cc(C)cc(OCCCON=C(N)N)c2)CC1.Cc1cc(OCCCON=C(N)N)cc(OS(=O)(=O)c2cccc3cc(C)cnc23)c1.Cc1cc(OCCCON=C(N)N)cc(OS(=O)(=O)c2ccccc2S(=O)(=O)N2CCC(C(=O)O)CC2)c1.Cl
InChIInChI=1S/C25H34N4O9S2.C23H30N4O9S2.C21H24N4O5S.ClH/c1-3-35-24(30)19-9-11-29(12-10-19)39(31,32)22-7-4-5-8-23(22)40(33,34)38-21-16-18(2)15-20(17-21)36-13-6-14-37-28-25(26)27;1-16-13-18(34-11-4-12-35-26-23(24)25)15-19(14-16)36-38(32,33)21-6-3-2-5-20(21)37(30,31)27-9-7-17(8-10-27)22(28)29;1-14-10-17(28-7-4-8-29-25-21(22)23)12-18(11-14)30-31(26,27)19-6-3-5-16-9-15(2)13-24-20(16)19;/h4-5,7-8,15-17,19H,3,6,9-14H2,1-2H3,(H4,26,27,28);2-3,5-6,13-15,17H,4,7-12H2,1H3,(H,28,29)(H4,24,25,26);3,5-6,9-13H,4,7-8H2,1-2H3,(H4,22,23,25);1H
InChIKeyJGKWYDZJMQKDOZ-UHFFFAOYSA-N
XLogP5.94
TPSA529.94 Ų
H-Bond Donors7
H-Bond Acceptors26
Rotatable Bonds34
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001650.32
LogP ≤ 55.94
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenoxy]sulfonylphenyl]sulfonylpiperidine-4-carboxylic acid;[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 3-methylquinoline-8-sulfonate;ethyl 1-[2-[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenoxy]sulfonylphenyl]sulfonylpiperidine-4-carboxylate;hydrochloride?
The IUPAC name of 1-[2-[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenoxy]sulfonylphenyl]sulfonylpiperidine-4-carboxylic acid;[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 3-methylquinoline-8-sulfonate;ethyl 1-[2-[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenoxy]sulfonylphenyl]sulfonylpiperidine-4-carboxylate;hydrochloride (CID 159549147) is 1-[2-[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenoxy]sulfonylphenyl]sulfonylpiperidine-4-carboxylic acid;[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 3-methylquinoline-8-sulfonate;ethyl 1-[2-[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenoxy]sulfonylphenyl]sulfonylpiperidine-4-carboxylate;hydrochloride.
What is the SMILES notation for 1-[2-[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenoxy]sulfonylphenyl]sulfonylpiperidine-4-carboxylic acid;[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 3-methylquinoline-8-sulfonate;ethyl 1-[2-[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenoxy]sulfonylphenyl]sulfonylpiperidine-4-carboxylate;hydrochloride?
The canonical SMILES for 1-[2-[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenoxy]sulfonylphenyl]sulfonylpiperidine-4-carboxylic acid;[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 3-methylquinoline-8-sulfonate;ethyl 1-[2-[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenoxy]sulfonylphenyl]sulfonylpiperidine-4-carboxylate;hydrochloride is CCOC(=O)C1CCN(S(=O)(=O)c2ccccc2S(=O)(=O)Oc2cc(C)cc(OCCCON=C(N)N)c2)CC1.Cc1cc(OCCCON=C(N)N)cc(OS(=O)(=O)c2cccc3cc(C)cnc23)c1.Cc1cc(OCCCON=C(N)N)cc(OS(=O)(=O)c2ccccc2S(=O)(=O)N2CCC(C(=O)O)CC2)c1.Cl.
What is the InChIKey of 1-[2-[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenoxy]sulfonylphenyl]sulfonylpiperidine-4-carboxylic acid;[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 3-methylquinoline-8-sulfonate;ethyl 1-[2-[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenoxy]sulfonylphenyl]sulfonylpiperidine-4-carboxylate;hydrochloride?
The InChIKey is JGKWYDZJMQKDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O9S2.C23H30N4O9S2.C21H24N4O5S.ClH/c1-3-35-24(30)19-9-11-29(12-10-19)39(31,32)22-7-4-5-8-23(22)40(33,34)38-21-16-18(2)15-20(17-21)36-13-6-14-37-28-25(26)27;1-16-13-18(34-11-4-12-35-26-23(24)25)15-19(14-16)36-38(32,33)21-6-3-2-5-20(21)37(30,31)27-9-7-17(8-10-27)22(28)29;1-14-10-17(28-7-4-8-29-25-21(22)23)12-18(11-14)30-31(26,27)19-6-3-5-16-9-15(2)13-24-20(16)19;/h4-5,7-8,15-17,19H,3,6,9-14H2,1-2H3,(H4,26,27,28);2-3,5-6,13-15,17H,4,7-12H2,1H3,(H,28,29)(H4,24,25,26);3,5-6,9-13H,4,7-8H2,1-2H3,(H4,22,23,25);1H.
What are the key properties of 1-[2-[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenoxy]sulfonylphenyl]sulfonylpiperidine-4-carboxylic acid;[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 3-methylquinoline-8-sulfonate;ethyl 1-[2-[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenoxy]sulfonylphenyl]sulfonylpiperidine-4-carboxylate;hydrochloride?
1-[2-[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenoxy]sulfonylphenyl]sulfonylpiperidine-4-carboxylic acid;[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 3-methylquinoline-8-sulfonate;ethyl 1-[2-[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenoxy]sulfonylphenyl]sulfonylpiperidine-4-carboxylate;hydrochloride has a molecular weight of 1650.32 g/mol, XLogP of 5.94, 34 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenoxy]sulfonylphenyl]sulfonylpiperidine-4-carboxylic acid;[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 3-methylquinoline-8-sulfonate;ethyl 1-[2-[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenoxy]sulfonylphenyl]sulfonylpiperidine-4-carboxylate;hydrochloride is sourced from PubChem (CID 159549147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).