[(5-amino-4-methylisoquinolin-1-yl)methylideneamino]-[amino(sulfoniumylidene)methyl]azanide;chlorocopper

C12H13ClCuN5S — CID 3963835

IUPAC[(5-amino-4-methylisoquinolin-1-yl)methylideneamino]-[amino(sulfoniumylidene)methyl]azanide;chlorocopper
SMILESCl[Cu].[H]/[S+]=C(\N)[N-]N=Cc1ncc(C)c2c(N)cccc12
InChIInChI=1S/C12H13N5S.ClH.Cu/c1-7-5-15-10(6-16-17-12(14)18)8-3-2-4-9(13)11(7)8;;/h2-6H,1H3,(H5,13,14,15,16,17,18);1H;/q;;+1/p-1
InChIKeyRZQFCTNFLBJGEG-UHFFFAOYSA-M
MW358.34 g/mol
LogP1.85
Rot. Bonds2

About [(5-amino-4-methylisoquinolin-1-yl)methylideneamino]-[amino(sulfoniumylidene)methyl]azanide;chlorocopper

[(5-amino-4-methylisoquinolin-1-yl)methylideneamino]-[amino(sulfoniumylidene)methyl]azanide;chlorocopper (PubChem CID 3963835) has the molecular formula C12H13ClCuN5S and a molecular weight of 358.34 g/mol. Its IUPAC name is [(5-amino-4-methylisoquinolin-1-yl)methylideneamino]-[amino(sulfoniumylidene)methyl]azanide;chlorocopper.

Molecular Properties

Compound Name[(5-amino-4-methylisoquinolin-1-yl)methylideneamino]-[amino(sulfoniumylidene)methyl]azanide;chlorocopper
PubChem CID3963835
Molecular FormulaC12H13ClCuN5S
Molecular Weight358.34 g/mol
Exact Mass356.99
IUPAC Name[(5-amino-4-methylisoquinolin-1-yl)methylideneamino]-[amino(sulfoniumylidene)methyl]azanide;chlorocopper
SMILESCl[Cu].[H]/[S+]=C(\N)[N-]N=Cc1ncc(C)c2c(N)cccc12
InChIInChI=1S/C12H13N5S.ClH.Cu/c1-7-5-15-10(6-16-17-12(14)18)8-3-2-4-9(13)11(7)8;;/h2-6H,1H3,(H5,13,14,15,16,17,18);1H;/q;;+1/p-1
InChIKeyRZQFCTNFLBJGEG-UHFFFAOYSA-M
XLogP1.85
TPSA91.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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CID 154693210
CID 154693211
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CID 162665734
CID 162665734
CID 2375646
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CID 3034621
CID 3034621
CID 3606315
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CID 4042376
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Frequently Asked Questions

What is the IUPAC name of [(5-amino-4-methylisoquinolin-1-yl)methylideneamino]-[amino(sulfoniumylidene)methyl]azanide;chlorocopper?
The IUPAC name of [(5-amino-4-methylisoquinolin-1-yl)methylideneamino]-[amino(sulfoniumylidene)methyl]azanide;chlorocopper (CID 3963835) is [(5-amino-4-methylisoquinolin-1-yl)methylideneamino]-[amino(sulfoniumylidene)methyl]azanide;chlorocopper.
What is the SMILES notation for [(5-amino-4-methylisoquinolin-1-yl)methylideneamino]-[amino(sulfoniumylidene)methyl]azanide;chlorocopper?
The canonical SMILES for [(5-amino-4-methylisoquinolin-1-yl)methylideneamino]-[amino(sulfoniumylidene)methyl]azanide;chlorocopper is Cl[Cu].[H]/[S+]=C(\N)[N-]N=Cc1ncc(C)c2c(N)cccc12.
What is the InChIKey of [(5-amino-4-methylisoquinolin-1-yl)methylideneamino]-[amino(sulfoniumylidene)methyl]azanide;chlorocopper?
The InChIKey is RZQFCTNFLBJGEG-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13N5S.ClH.Cu/c1-7-5-15-10(6-16-17-12(14)18)8-3-2-4-9(13)11(7)8;;/h2-6H,1H3,(H5,13,14,15,16,17,18);1H;/q;;+1/p-1.
What are the key properties of [(5-amino-4-methylisoquinolin-1-yl)methylideneamino]-[amino(sulfoniumylidene)methyl]azanide;chlorocopper?
[(5-amino-4-methylisoquinolin-1-yl)methylideneamino]-[amino(sulfoniumylidene)methyl]azanide;chlorocopper has a molecular weight of 358.34 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-amino-4-methylisoquinolin-1-yl)methylideneamino]-[amino(sulfoniumylidene)methyl]azanide;chlorocopper is sourced from PubChem (CID 3963835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).