[(4S)-4-carboxy-4-(dimethylamino)butyl]-(diaminomethylidene)azanium

C8H19N4O2+ — CID 102255099

IUPAC[(4S)-4-carboxy-4-(dimethylamino)butyl]-(diaminomethylidene)azanium
SMILESCN(C)[C@@H](CCC[NH+]=C(N)N)C(=O)O
InChIInChI=1S/C8H18N4O2/c1-12(2)6(7(13)14)4-3-5-11-8(9)10/h6H,3-5H2,1-2H3,(H,13,14)(H4,9,10,11)/p+1/t6-/m0/s1
InChIKeyNWGZOALPWZDXNG-LURJTMIESA-O
MW203.27 g/mol
LogP-2.86
Rot. Bonds6

About [(4S)-4-carboxy-4-(dimethylamino)butyl]-(diaminomethylidene)azanium

[(4S)-4-carboxy-4-(dimethylamino)butyl]-(diaminomethylidene)azanium (PubChem CID 102255099) has the molecular formula C8H19N4O2+ and a molecular weight of 203.27 g/mol. Its IUPAC name is [(4S)-4-carboxy-4-(dimethylamino)butyl]-(diaminomethylidene)azanium.

Molecular Properties

Compound Name[(4S)-4-carboxy-4-(dimethylamino)butyl]-(diaminomethylidene)azanium
PubChem CID102255099
Molecular FormulaC8H19N4O2+
Molecular Weight203.27 g/mol
Exact Mass203.15
IUPAC Name[(4S)-4-carboxy-4-(dimethylamino)butyl]-(diaminomethylidene)azanium
SMILESCN(C)[C@@H](CCC[NH+]=C(N)N)C(=O)O
InChIInChI=1S/C8H18N4O2/c1-12(2)6(7(13)14)4-3-5-11-8(9)10/h6H,3-5H2,1-2H3,(H,13,14)(H4,9,10,11)/p+1/t6-/m0/s1
InChIKeyNWGZOALPWZDXNG-LURJTMIESA-O
XLogP-2.86
TPSA106.55 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.27
LogP ≤ 5-2.86
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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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-carboxy-4-(dimethylamino)butyl]-(diaminomethylidene)azanium?
The IUPAC name of [(4S)-4-carboxy-4-(dimethylamino)butyl]-(diaminomethylidene)azanium (CID 102255099) is [(4S)-4-carboxy-4-(dimethylamino)butyl]-(diaminomethylidene)azanium.
What is the SMILES notation for [(4S)-4-carboxy-4-(dimethylamino)butyl]-(diaminomethylidene)azanium?
The canonical SMILES for [(4S)-4-carboxy-4-(dimethylamino)butyl]-(diaminomethylidene)azanium is CN(C)[C@@H](CCC[NH+]=C(N)N)C(=O)O.
What is the InChIKey of [(4S)-4-carboxy-4-(dimethylamino)butyl]-(diaminomethylidene)azanium?
The InChIKey is NWGZOALPWZDXNG-LURJTMIESA-O. The full InChI is InChI=1S/C8H18N4O2/c1-12(2)6(7(13)14)4-3-5-11-8(9)10/h6H,3-5H2,1-2H3,(H,13,14)(H4,9,10,11)/p+1/t6-/m0/s1.
What are the key properties of [(4S)-4-carboxy-4-(dimethylamino)butyl]-(diaminomethylidene)azanium?
[(4S)-4-carboxy-4-(dimethylamino)butyl]-(diaminomethylidene)azanium has a molecular weight of 203.27 g/mol, XLogP of -2.86, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-carboxy-4-(dimethylamino)butyl]-(diaminomethylidene)azanium is sourced from PubChem (CID 102255099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).