4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylic acid;4-methylbenzenesulfonic acid

C16H25N3O5S — CID 88753094

IUPAC4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylic acid;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.NC(N)=NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C9H17N3O2.C7H8O3S/c10-9(11)12-5-6-1-3-7(4-2-6)8(13)14;1-6-2-4-7(5-3-6)11(8,9)10/h6-7H,1-5H2,(H,13,14)(H4,10,11,12);2-5H,1H3,(H,8,9,10)
InChIKeySXUFSTYSEFFKRR-UHFFFAOYSA-N
MW371.46 g/mol
LogP1.39
Rot. Bonds4

About 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylic acid;4-methylbenzenesulfonic acid

4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylic acid;4-methylbenzenesulfonic acid (PubChem CID 88753094) has the molecular formula C16H25N3O5S and a molecular weight of 371.46 g/mol. Its IUPAC name is 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylic acid;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylic acid;4-methylbenzenesulfonic acid
PubChem CID88753094
Molecular FormulaC16H25N3O5S
Molecular Weight371.46 g/mol
Exact Mass371.15
IUPAC Name4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylic acid;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.NC(N)=NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C9H17N3O2.C7H8O3S/c10-9(11)12-5-6-1-3-7(4-2-6)8(13)14;1-6-2-4-7(5-3-6)11(8,9)10/h6-7H,1-5H2,(H,13,14)(H4,10,11,12);2-5H,1H3,(H,8,9,10)
InChIKeySXUFSTYSEFFKRR-UHFFFAOYSA-N
XLogP1.39
TPSA156.07 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylic acid;4-methylbenzenesulfonic acid?
The IUPAC name of 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylic acid;4-methylbenzenesulfonic acid (CID 88753094) is 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylic acid;4-methylbenzenesulfonic acid.
What is the SMILES notation for 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylic acid;4-methylbenzenesulfonic acid?
The canonical SMILES for 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylic acid;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.NC(N)=NCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylic acid;4-methylbenzenesulfonic acid?
The InChIKey is SXUFSTYSEFFKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2.C7H8O3S/c10-9(11)12-5-6-1-3-7(4-2-6)8(13)14;1-6-2-4-7(5-3-6)11(8,9)10/h6-7H,1-5H2,(H,13,14)(H4,10,11,12);2-5H,1H3,(H,8,9,10).
What are the key properties of 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylic acid;4-methylbenzenesulfonic acid?
4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylic acid;4-methylbenzenesulfonic acid has a molecular weight of 371.46 g/mol, XLogP of 1.39, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylic acid;4-methylbenzenesulfonic acid is sourced from PubChem (CID 88753094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).