4-[[amino-[(Z)-[amino(piperidin-1-yl)methylidene]amino]methylidene]amino]benzenesulfonic acid;hydrochloride

C13H20ClN5O3S — CID 156631539

IUPAC4-[[amino-[(Z)-[amino(piperidin-1-yl)methylidene]amino]methylidene]amino]benzenesulfonic acid;hydrochloride
SMILESCl.N/C(=N/C(N)=N/c1ccc(S(=O)(=O)O)cc1)N1CCCCC1
InChIInChI=1S/C13H19N5O3S.ClH/c14-12(17-13(15)18-8-2-1-3-9-18)16-10-4-6-11(7-5-10)22(19,20)21;/h4-7H,1-3,8-9H2,(H,19,20,21)(H4,14,15,16,17);1H
InChIKeyFBSCDQWBTPUPJI-UHFFFAOYSA-N
MW361.86 g/mol
LogP1.10
Rot. Bonds2

About 4-[[amino-[(Z)-[amino(piperidin-1-yl)methylidene]amino]methylidene]amino]benzenesulfonic acid;hydrochloride

4-[[amino-[(Z)-[amino(piperidin-1-yl)methylidene]amino]methylidene]amino]benzenesulfonic acid;hydrochloride (PubChem CID 156631539) has the molecular formula C13H20ClN5O3S and a molecular weight of 361.86 g/mol. Its IUPAC name is 4-[[amino-[(Z)-[amino(piperidin-1-yl)methylidene]amino]methylidene]amino]benzenesulfonic acid;hydrochloride.

Molecular Properties

Compound Name4-[[amino-[(Z)-[amino(piperidin-1-yl)methylidene]amino]methylidene]amino]benzenesulfonic acid;hydrochloride
PubChem CID156631539
Molecular FormulaC13H20ClN5O3S
Molecular Weight361.86 g/mol
Exact Mass361.10
IUPAC Name4-[[amino-[(Z)-[amino(piperidin-1-yl)methylidene]amino]methylidene]amino]benzenesulfonic acid;hydrochloride
SMILESCl.N/C(=N/C(N)=N/c1ccc(S(=O)(=O)O)cc1)N1CCCCC1
InChIInChI=1S/C13H19N5O3S.ClH/c14-12(17-13(15)18-8-2-1-3-9-18)16-10-4-6-11(7-5-10)22(19,20)21;/h4-7H,1-3,8-9H2,(H,19,20,21)(H4,14,15,16,17);1H
InChIKeyFBSCDQWBTPUPJI-UHFFFAOYSA-N
XLogP1.10
TPSA134.37 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.86
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Related Compounds

N'-[N'-(4-aminophenyl)carbamimidoyl]pyrrolidine-1-carboximidamide
CID 154058076
N'-[N'-(4-bromophenyl)carbamimidoyl]pyrrolidine-1-carboximidamide
CID 154012553
N'-[N'-(4-methylsulfanylphenyl)carbamimidoyl]piperidine-1-carboximidamide;hydrochloride
CID 141426691
N'-[N'-(4-phenylphenyl)carbamimidoyl]pyrrolidine-1-carboximidamide
CID 123601704
N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride
CID 142720633
N'-[N'-(4-methoxyphenyl)carbamimidoyl]pyrrolidine-1-carboximidamide
CID 123407379
N'-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]azetidine-1-carboximidamide;hydrochloride
CID 172724102
N'-[N'-[4-(2-aminoethyl)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide
CID 123594208
N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride
CID 171158004
N'-[N'-(3,5-dichlorophenyl)carbamimidoyl]piperidine-1-carboximidamide;hydrochloride
CID 172705203
N'-[N'-(3-chlorophenyl)carbamimidoyl]piperidine-1-carboximidamide
CID 141426673
N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide
CID 78092899

Frequently Asked Questions

What is the IUPAC name of 4-[[amino-[(Z)-[amino(piperidin-1-yl)methylidene]amino]methylidene]amino]benzenesulfonic acid;hydrochloride?
The IUPAC name of 4-[[amino-[(Z)-[amino(piperidin-1-yl)methylidene]amino]methylidene]amino]benzenesulfonic acid;hydrochloride (CID 156631539) is 4-[[amino-[(Z)-[amino(piperidin-1-yl)methylidene]amino]methylidene]amino]benzenesulfonic acid;hydrochloride.
What is the SMILES notation for 4-[[amino-[(Z)-[amino(piperidin-1-yl)methylidene]amino]methylidene]amino]benzenesulfonic acid;hydrochloride?
The canonical SMILES for 4-[[amino-[(Z)-[amino(piperidin-1-yl)methylidene]amino]methylidene]amino]benzenesulfonic acid;hydrochloride is Cl.N/C(=N/C(N)=N/c1ccc(S(=O)(=O)O)cc1)N1CCCCC1.
What is the InChIKey of 4-[[amino-[(Z)-[amino(piperidin-1-yl)methylidene]amino]methylidene]amino]benzenesulfonic acid;hydrochloride?
The InChIKey is FBSCDQWBTPUPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O3S.ClH/c14-12(17-13(15)18-8-2-1-3-9-18)16-10-4-6-11(7-5-10)22(19,20)21;/h4-7H,1-3,8-9H2,(H,19,20,21)(H4,14,15,16,17);1H.
What are the key properties of 4-[[amino-[(Z)-[amino(piperidin-1-yl)methylidene]amino]methylidene]amino]benzenesulfonic acid;hydrochloride?
4-[[amino-[(Z)-[amino(piperidin-1-yl)methylidene]amino]methylidene]amino]benzenesulfonic acid;hydrochloride has a molecular weight of 361.86 g/mol, XLogP of 1.10, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[amino-[(Z)-[amino(piperidin-1-yl)methylidene]amino]methylidene]amino]benzenesulfonic acid;hydrochloride is sourced from PubChem (CID 156631539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).