3-(diaminomethylidene)-1,1-dimethylguanidine;4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide;hydrochloride

C28H46ClN9O5S — CID 11331256

IUPAC3-(diaminomethylidene)-1,1-dimethylguanidine;4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide;hydrochloride
SMILESCCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C)CC3)cc2)C1=O.Cl.[H]/N=C(/N=C(N)N)N(C)C
InChIInChI=1S/C24H34N4O5S.C4H11N5.ClH/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19;1-9(2)4(7)8-3(5)6;/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30);1-2H3,(H5,5,6,7,8);1H
InChIKeyMMBMQBWWCZLODF-UHFFFAOYSA-N
MW656.25 g/mol
LogP2.25
Rot. Bonds7

About 3-(diaminomethylidene)-1,1-dimethylguanidine;4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide;hydrochloride

3-(diaminomethylidene)-1,1-dimethylguanidine;4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide;hydrochloride (PubChem CID 11331256) has the molecular formula C28H46ClN9O5S and a molecular weight of 656.25 g/mol. Its IUPAC name is 3-(diaminomethylidene)-1,1-dimethylguanidine;4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-(diaminomethylidene)-1,1-dimethylguanidine;4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide;hydrochloride
PubChem CID11331256
Molecular FormulaC28H46ClN9O5S
Molecular Weight656.25 g/mol
Exact Mass655.30
IUPAC Name3-(diaminomethylidene)-1,1-dimethylguanidine;4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide;hydrochloride
SMILESCCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C)CC3)cc2)C1=O.Cl.[H]/N=C(/N=C(N)N)N(C)C
InChIInChI=1S/C24H34N4O5S.C4H11N5.ClH/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19;1-9(2)4(7)8-3(5)6;/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30);1-2H3,(H5,5,6,7,8);1H
InChIKeyMMBMQBWWCZLODF-UHFFFAOYSA-N
XLogP2.25
TPSA216.17 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.25
LogP ≤ 52.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylidene)-1,1-dimethylguanidine;4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide;hydrochloride?
The IUPAC name of 3-(diaminomethylidene)-1,1-dimethylguanidine;4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide;hydrochloride (CID 11331256) is 3-(diaminomethylidene)-1,1-dimethylguanidine;4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide;hydrochloride.
What is the SMILES notation for 3-(diaminomethylidene)-1,1-dimethylguanidine;4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide;hydrochloride?
The canonical SMILES for 3-(diaminomethylidene)-1,1-dimethylguanidine;4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide;hydrochloride is CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C)CC3)cc2)C1=O.Cl.[H]/N=C(/N=C(N)N)N(C)C.
What is the InChIKey of 3-(diaminomethylidene)-1,1-dimethylguanidine;4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide;hydrochloride?
The InChIKey is MMBMQBWWCZLODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O5S.C4H11N5.ClH/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19;1-9(2)4(7)8-3(5)6;/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30);1-2H3,(H5,5,6,7,8);1H.
What are the key properties of 3-(diaminomethylidene)-1,1-dimethylguanidine;4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide;hydrochloride?
3-(diaminomethylidene)-1,1-dimethylguanidine;4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide;hydrochloride has a molecular weight of 656.25 g/mol, XLogP of 2.25, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylidene)-1,1-dimethylguanidine;4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide;hydrochloride is sourced from PubChem (CID 11331256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).