2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-2-ylmethyl)amino]acetic acid;dihydrochloride

C18H19Cl3N6O4S — CID 18698348

IUPAC2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-2-ylmethyl)amino]acetic acid;dihydrochloride
SMILESCl.Cl.NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N(CC(=O)O)Cc3ccccn3)cc12
InChIInChI=1S/C18H17ClN6O4S.2ClH/c19-15-8-23-17(24-18(20)21)14-7-12(4-5-13(14)15)30(28,29)25(10-16(26)27)9-11-3-1-2-6-22-11;;/h1-8H,9-10H2,(H,26,27)(H4,20,21,23,24);2*1H
InChIKeyAMGATBXWBRIFHQ-UHFFFAOYSA-N
MW521.81 g/mol
LogP2.31
Rot. Bonds7

About 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-2-ylmethyl)amino]acetic acid;dihydrochloride

2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-2-ylmethyl)amino]acetic acid;dihydrochloride (PubChem CID 18698348) has the molecular formula C18H19Cl3N6O4S and a molecular weight of 521.81 g/mol. Its IUPAC name is 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-2-ylmethyl)amino]acetic acid;dihydrochloride.

Molecular Properties

Compound Name2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-2-ylmethyl)amino]acetic acid;dihydrochloride
PubChem CID18698348
Molecular FormulaC18H19Cl3N6O4S
Molecular Weight521.81 g/mol
Exact Mass520.03
IUPAC Name2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-2-ylmethyl)amino]acetic acid;dihydrochloride
SMILESCl.Cl.NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N(CC(=O)O)Cc3ccccn3)cc12
InChIInChI=1S/C18H17ClN6O4S.2ClH/c19-15-8-23-17(24-18(20)21)14-7-12(4-5-13(14)15)30(28,29)25(10-16(26)27)9-11-3-1-2-6-22-11;;/h1-8H,9-10H2,(H,26,27)(H4,20,21,23,24);2*1H
InChIKeyAMGATBXWBRIFHQ-UHFFFAOYSA-N
XLogP2.31
TPSA164.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.81
LogP ≤ 52.31
H-Bond Donors ≤ 53
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 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-2-ylmethyl)amino]acetic acid;dihydrochloride?
The IUPAC name of 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-2-ylmethyl)amino]acetic acid;dihydrochloride (CID 18698348) is 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-2-ylmethyl)amino]acetic acid;dihydrochloride.
What is the SMILES notation for 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-2-ylmethyl)amino]acetic acid;dihydrochloride?
The canonical SMILES for 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-2-ylmethyl)amino]acetic acid;dihydrochloride is Cl.Cl.NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N(CC(=O)O)Cc3ccccn3)cc12.
What is the InChIKey of 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-2-ylmethyl)amino]acetic acid;dihydrochloride?
The InChIKey is AMGATBXWBRIFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN6O4S.2ClH/c19-15-8-23-17(24-18(20)21)14-7-12(4-5-13(14)15)30(28,29)25(10-16(26)27)9-11-3-1-2-6-22-11;;/h1-8H,9-10H2,(H,26,27)(H4,20,21,23,24);2*1H.
What are the key properties of 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-2-ylmethyl)amino]acetic acid;dihydrochloride?
2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-2-ylmethyl)amino]acetic acid;dihydrochloride has a molecular weight of 521.81 g/mol, XLogP of 2.31, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-2-ylmethyl)amino]acetic acid;dihydrochloride is sourced from PubChem (CID 18698348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).