[4-amino-2-(2-amino-2-oxoethyl)-4-(methylamino)-3-(methylcarbamoyl)buta-1,3-dienyl]azanium

C9H18N5O2+ — CID 146694522

IUPAC[4-amino-2-(2-amino-2-oxoethyl)-4-(methylamino)-3-(methylcarbamoyl)buta-1,3-dienyl]azanium
SMILESCNC(=O)C(C(=C[NH3+])CC(N)=O)=C(N)NC
InChIInChI=1S/C9H17N5O2/c1-13-8(12)7(9(16)14-2)5(4-10)3-6(11)15/h4,13H,3,10,12H2,1-2H3,(H2,11,15)(H,14,16)/p+1
InChIKeyQMVKLZBYEDBMAL-UHFFFAOYSA-O
MW228.28 g/mol
LogP-2.88
Rot. Bonds5

About [4-amino-2-(2-amino-2-oxoethyl)-4-(methylamino)-3-(methylcarbamoyl)buta-1,3-dienyl]azanium

[4-amino-2-(2-amino-2-oxoethyl)-4-(methylamino)-3-(methylcarbamoyl)buta-1,3-dienyl]azanium (PubChem CID 146694522) has the molecular formula C9H18N5O2+ and a molecular weight of 228.28 g/mol. Its IUPAC name is [4-amino-2-(2-amino-2-oxoethyl)-4-(methylamino)-3-(methylcarbamoyl)buta-1,3-dienyl]azanium.

Molecular Properties

Compound Name[4-amino-2-(2-amino-2-oxoethyl)-4-(methylamino)-3-(methylcarbamoyl)buta-1,3-dienyl]azanium
PubChem CID146694522
Molecular FormulaC9H18N5O2+
Molecular Weight228.28 g/mol
Exact Mass228.15
IUPAC Name[4-amino-2-(2-amino-2-oxoethyl)-4-(methylamino)-3-(methylcarbamoyl)buta-1,3-dienyl]azanium
SMILESCNC(=O)C(C(=C[NH3+])CC(N)=O)=C(N)NC
InChIInChI=1S/C9H17N5O2/c1-13-8(12)7(9(16)14-2)5(4-10)3-6(11)15/h4,13H,3,10,12H2,1-2H3,(H2,11,15)(H,14,16)/p+1
InChIKeyQMVKLZBYEDBMAL-UHFFFAOYSA-O
XLogP-2.88
TPSA137.88 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 5-2.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[amino(methylamino)methylidene]-3-(aminomethylidene)-N-methylpentanediamide
CID 146694523
[(Z)-1,5-diamino-4-(methylcarbamoyl)-1-oxohex-4-en-3-ylidene]azanium
CID 144517078
(Z)-2-(2-amino-2-oxoethyl)-4-(methylamino)-4-oxobut-2-enoic acid
CID 90290384
(Z)-2-[(dimethylamino)methyl]-N-methylbut-2-enamide
CID 172623936
(Z)-3-acetylpent-3-enamide
CID 154977238
N,N'-di((113C)methyl)oxamide
CID 169438737
propanediamide
CID 7911
ethane;N'-methyloxamide
CID 176938398
(E)-2-amino-N-methylpent-2-enamide
CID 166472406
(E)-2-amino-4-hydroxy-N-methylhex-2-enamide
CID 129065551
ethyl (Z)-2,3-diamino-3-(methylamino)prop-2-enoate
CID 89294285
(Z)-2-(C,N-dimethylcarbonimidoyl)-N-methyl-3-[methyl(propyl)amino]pent-2-enediamide
CID 123468572

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-(2-amino-2-oxoethyl)-4-(methylamino)-3-(methylcarbamoyl)buta-1,3-dienyl]azanium?
The IUPAC name of [4-amino-2-(2-amino-2-oxoethyl)-4-(methylamino)-3-(methylcarbamoyl)buta-1,3-dienyl]azanium (CID 146694522) is [4-amino-2-(2-amino-2-oxoethyl)-4-(methylamino)-3-(methylcarbamoyl)buta-1,3-dienyl]azanium.
What is the SMILES notation for [4-amino-2-(2-amino-2-oxoethyl)-4-(methylamino)-3-(methylcarbamoyl)buta-1,3-dienyl]azanium?
The canonical SMILES for [4-amino-2-(2-amino-2-oxoethyl)-4-(methylamino)-3-(methylcarbamoyl)buta-1,3-dienyl]azanium is CNC(=O)C(C(=C[NH3+])CC(N)=O)=C(N)NC.
What is the InChIKey of [4-amino-2-(2-amino-2-oxoethyl)-4-(methylamino)-3-(methylcarbamoyl)buta-1,3-dienyl]azanium?
The InChIKey is QMVKLZBYEDBMAL-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H17N5O2/c1-13-8(12)7(9(16)14-2)5(4-10)3-6(11)15/h4,13H,3,10,12H2,1-2H3,(H2,11,15)(H,14,16)/p+1.
What are the key properties of [4-amino-2-(2-amino-2-oxoethyl)-4-(methylamino)-3-(methylcarbamoyl)buta-1,3-dienyl]azanium?
[4-amino-2-(2-amino-2-oxoethyl)-4-(methylamino)-3-(methylcarbamoyl)buta-1,3-dienyl]azanium has a molecular weight of 228.28 g/mol, XLogP of -2.88, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-(2-amino-2-oxoethyl)-4-(methylamino)-3-(methylcarbamoyl)buta-1,3-dienyl]azanium is sourced from PubChem (CID 146694522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).