[[[(4S)-4-azaniumyl-4-carboxybutyl]amino]-(methylamino)methylidene]-methylazanium

C8H20N4O2+2 — CID 53497586

IUPAC[[[(4S)-4-azaniumyl-4-carboxybutyl]amino]-(methylamino)methylidene]-methylazanium
SMILESCN/C(NCCC[C@H]([NH3+])C(=O)O)=[NH+]\C
InChIInChI=1S/C8H18N4O2/c1-10-8(11-2)12-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H,13,14)(H2,10,11,12)/p+2/t6-/m0/s1
InChIKeyHVPFXCBJHIIJGS-LURJTMIESA-P
MW204.27 g/mol
LogP-3.66
Rot. Bonds5

About [[[(4S)-4-azaniumyl-4-carboxybutyl]amino]-(methylamino)methylidene]-methylazanium

[[[(4S)-4-azaniumyl-4-carboxybutyl]amino]-(methylamino)methylidene]-methylazanium (PubChem CID 53497586) has the molecular formula C8H20N4O2+2 and a molecular weight of 204.27 g/mol. Its IUPAC name is [[[(4S)-4-azaniumyl-4-carboxybutyl]amino]-(methylamino)methylidene]-methylazanium.

Molecular Properties

Compound Name[[[(4S)-4-azaniumyl-4-carboxybutyl]amino]-(methylamino)methylidene]-methylazanium
PubChem CID53497586
Molecular FormulaC8H20N4O2+2
Molecular Weight204.27 g/mol
Exact Mass204.16
IUPAC Name[[[(4S)-4-azaniumyl-4-carboxybutyl]amino]-(methylamino)methylidene]-methylazanium
SMILESCN/C(NCCC[C@H]([NH3+])C(=O)O)=[NH+]\C
InChIInChI=1S/C8H18N4O2/c1-10-8(11-2)12-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H,13,14)(H2,10,11,12)/p+2/t6-/m0/s1
InChIKeyHVPFXCBJHIIJGS-LURJTMIESA-P
XLogP-3.66
TPSA102.97 Ų
H-Bond Donors5
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 5-3.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 101

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

[(1R)-1-carboxy-4-[(N'-methylcarbamimidoyl)amino]butyl]azanium
CID 138397877
[(1S)-5-[(5-acetylthiophene-2-carbonyl)amino]-1-carboxypentyl]azanium chloride
CID 87371359
2-azaniumyl-5-(azaniumylcarbonylamino)pentanoate
CID 140748256
[1-butoxy-5-[(N,N'-dimethylcarbamimidoyl)amino]-1-oxopentan-2-yl]azanium
CID 58636345
[(1S)-3-bromo-1-carboxypropyl]azanium
CID 50936920
(5-azaniumyl-5-carboxypentyl)-(hydroxymethyl)azanium
CID 23278782
(2S)-5-(carbamoylamino)-2-methylpentanoic acid
CID 118974747
2-methyl-5-(methylamino)pentanoic acid
CID 59942755
2-amino-4-(4-methylpentylamino)-4-oxobutanoic acid
CID 115181137
2-hydroxy-3-(4-methylpentylcarbamoylamino)propanoic acid
CID 66166957
4-(4-hydroxypentylamino)-2,3-dimethyl-4-oxobutanoic acid
CID 106120319
2,5-diacetamidopentanoic acid
CID 10398396

Frequently Asked Questions

What is the IUPAC name of [[[(4S)-4-azaniumyl-4-carboxybutyl]amino]-(methylamino)methylidene]-methylazanium?
The IUPAC name of [[[(4S)-4-azaniumyl-4-carboxybutyl]amino]-(methylamino)methylidene]-methylazanium (CID 53497586) is [[[(4S)-4-azaniumyl-4-carboxybutyl]amino]-(methylamino)methylidene]-methylazanium.
What is the SMILES notation for [[[(4S)-4-azaniumyl-4-carboxybutyl]amino]-(methylamino)methylidene]-methylazanium?
The canonical SMILES for [[[(4S)-4-azaniumyl-4-carboxybutyl]amino]-(methylamino)methylidene]-methylazanium is CN/C(NCCC[C@H]([NH3+])C(=O)O)=[NH+]\C.
What is the InChIKey of [[[(4S)-4-azaniumyl-4-carboxybutyl]amino]-(methylamino)methylidene]-methylazanium?
The InChIKey is HVPFXCBJHIIJGS-LURJTMIESA-P. The full InChI is InChI=1S/C8H18N4O2/c1-10-8(11-2)12-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H,13,14)(H2,10,11,12)/p+2/t6-/m0/s1.
What are the key properties of [[[(4S)-4-azaniumyl-4-carboxybutyl]amino]-(methylamino)methylidene]-methylazanium?
[[[(4S)-4-azaniumyl-4-carboxybutyl]amino]-(methylamino)methylidene]-methylazanium has a molecular weight of 204.27 g/mol, XLogP of -3.66, 5 rotatable bonds, 5 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [[[(4S)-4-azaniumyl-4-carboxybutyl]amino]-(methylamino)methylidene]-methylazanium is sourced from PubChem (CID 53497586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).