[(5S)-5-azaniumyl-6-methoxy-6-oxohexyl]-(diaminomethylidene)azanium

C8H20N4O2+2 — CID 9430167

IUPAC[(5S)-5-azaniumyl-6-methoxy-6-oxohexyl]-(diaminomethylidene)azanium
SMILESCOC(=O)[C@@H]([NH3+])CCCC[NH+]=C(N)N
InChIInChI=1S/C8H18N4O2/c1-14-7(13)6(9)4-2-3-5-12-8(10)11/h6H,2-5,9H2,1H3,(H4,10,11,12)/p+2/t6-/m0/s1
InChIKeyNBQATONWNUGXKD-LURJTMIESA-P
MW204.27 g/mol
LogP-3.71
Rot. Bonds6

About [(5S)-5-azaniumyl-6-methoxy-6-oxohexyl]-(diaminomethylidene)azanium

[(5S)-5-azaniumyl-6-methoxy-6-oxohexyl]-(diaminomethylidene)azanium (PubChem CID 9430167) has the molecular formula C8H20N4O2+2 and a molecular weight of 204.27 g/mol. Its IUPAC name is [(5S)-5-azaniumyl-6-methoxy-6-oxohexyl]-(diaminomethylidene)azanium.

Molecular Properties

Compound Name[(5S)-5-azaniumyl-6-methoxy-6-oxohexyl]-(diaminomethylidene)azanium
PubChem CID9430167
Molecular FormulaC8H20N4O2+2
Molecular Weight204.27 g/mol
Exact Mass204.16
IUPAC Name[(5S)-5-azaniumyl-6-methoxy-6-oxohexyl]-(diaminomethylidene)azanium
SMILESCOC(=O)[C@@H]([NH3+])CCCC[NH+]=C(N)N
InChIInChI=1S/C8H18N4O2/c1-14-7(13)6(9)4-2-3-5-12-8(10)11/h6H,2-5,9H2,1H3,(H4,10,11,12)/p+2/t6-/m0/s1
InChIKeyNBQATONWNUGXKD-LURJTMIESA-P
XLogP-3.71
TPSA119.95 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 5-3.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(6-azaniumyl-1,7-dimethoxy-1,7-dioxoheptan-2-yl)azanium
CID 59280329
[(4S)-4-azaniumyl-5-oxohexyl]-(diaminomethylidene)azanium
CID 146162325
[(4S)-5-amino-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium
CID 6995104
(2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]-4-methylpentanoate
CID 6992562
(2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]butanedioate
CID 7009611
[4-azaniumyl-5-[[1-[[1-carboxy-4-(diaminomethylideneazaniumyl)butyl]amino]-5-(diaminomethylideneazaniumyl)-1-oxopentan-2-yl]amino]-5-oxopentyl]-(diaminomethylidene)azanium
CID 21035894
[(5S)-5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]-(diaminomethylidene)azanium
CID 169301958
[(4S)-4-azaniumyl-4-carboxybutyl]-(diaminomethylidene)azanium dinitrate
CID 139064900
[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]azanium
CID 6994978
(4-azaniumyl-4-hydroxybutyl)-(diaminomethylidene)azanium
CID 58710761
[(4S)-5-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium
CID 7018719
diaminomethylidene-[16-(diaminomethylideneazaniumyl)hexadecyl]azanium dichloride
CID 135665642

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-azaniumyl-6-methoxy-6-oxohexyl]-(diaminomethylidene)azanium?
The IUPAC name of [(5S)-5-azaniumyl-6-methoxy-6-oxohexyl]-(diaminomethylidene)azanium (CID 9430167) is [(5S)-5-azaniumyl-6-methoxy-6-oxohexyl]-(diaminomethylidene)azanium.
What is the SMILES notation for [(5S)-5-azaniumyl-6-methoxy-6-oxohexyl]-(diaminomethylidene)azanium?
The canonical SMILES for [(5S)-5-azaniumyl-6-methoxy-6-oxohexyl]-(diaminomethylidene)azanium is COC(=O)[C@@H]([NH3+])CCCC[NH+]=C(N)N.
What is the InChIKey of [(5S)-5-azaniumyl-6-methoxy-6-oxohexyl]-(diaminomethylidene)azanium?
The InChIKey is NBQATONWNUGXKD-LURJTMIESA-P. The full InChI is InChI=1S/C8H18N4O2/c1-14-7(13)6(9)4-2-3-5-12-8(10)11/h6H,2-5,9H2,1H3,(H4,10,11,12)/p+2/t6-/m0/s1.
What are the key properties of [(5S)-5-azaniumyl-6-methoxy-6-oxohexyl]-(diaminomethylidene)azanium?
[(5S)-5-azaniumyl-6-methoxy-6-oxohexyl]-(diaminomethylidene)azanium has a molecular weight of 204.27 g/mol, XLogP of -3.71, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-azaniumyl-6-methoxy-6-oxohexyl]-(diaminomethylidene)azanium is sourced from PubChem (CID 9430167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).