[(E)-3-amino-2-carbamimidoyl-3-oxoprop-1-enyl]-(oxan-3-yl)azanium

C9H17N4O2+ — CID 164542755

IUPAC[(E)-3-amino-2-carbamimidoyl-3-oxoprop-1-enyl]-(oxan-3-yl)azanium
SMILES[H]/N=C(N)/C(=C\[NH2+]C1CCCOC1)C(N)=O
InChIInChI=1S/C9H16N4O2/c10-8(11)7(9(12)14)4-13-6-2-1-3-15-5-6/h4,6,13H,1-3,5H2,(H3,10,11)(H2,12,14)/p+1/b7-4+
InChIKeyCBNSYCYHIZZSRW-QPJJXVBHSA-O
MW213.26 g/mol
LogP-1.97
Rot. Bonds4

About [(E)-3-amino-2-carbamimidoyl-3-oxoprop-1-enyl]-(oxan-3-yl)azanium

[(E)-3-amino-2-carbamimidoyl-3-oxoprop-1-enyl]-(oxan-3-yl)azanium (PubChem CID 164542755) has the molecular formula C9H17N4O2+ and a molecular weight of 213.26 g/mol. Its IUPAC name is [(E)-3-amino-2-carbamimidoyl-3-oxoprop-1-enyl]-(oxan-3-yl)azanium.

Molecular Properties

Compound Name[(E)-3-amino-2-carbamimidoyl-3-oxoprop-1-enyl]-(oxan-3-yl)azanium
PubChem CID164542755
Molecular FormulaC9H17N4O2+
Molecular Weight213.26 g/mol
Exact Mass213.13
IUPAC Name[(E)-3-amino-2-carbamimidoyl-3-oxoprop-1-enyl]-(oxan-3-yl)azanium
SMILES[H]/N=C(N)/C(=C\[NH2+]C1CCCOC1)C(N)=O
InChIInChI=1S/C9H16N4O2/c10-8(11)7(9(12)14)4-13-6-2-1-3-15-5-6/h4,6,13H,1-3,5H2,(H3,10,11)(H2,12,14)/p+1/b7-4+
InChIKeyCBNSYCYHIZZSRW-QPJJXVBHSA-O
XLogP-1.97
TPSA118.80 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 5-1.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-amino-2-carbamimidoyl-3-oxoprop-1-enyl]-(oxan-3-yl)azanium?
The IUPAC name of [(E)-3-amino-2-carbamimidoyl-3-oxoprop-1-enyl]-(oxan-3-yl)azanium (CID 164542755) is [(E)-3-amino-2-carbamimidoyl-3-oxoprop-1-enyl]-(oxan-3-yl)azanium.
What is the SMILES notation for [(E)-3-amino-2-carbamimidoyl-3-oxoprop-1-enyl]-(oxan-3-yl)azanium?
The canonical SMILES for [(E)-3-amino-2-carbamimidoyl-3-oxoprop-1-enyl]-(oxan-3-yl)azanium is [H]/N=C(N)/C(=C\[NH2+]C1CCCOC1)C(N)=O.
What is the InChIKey of [(E)-3-amino-2-carbamimidoyl-3-oxoprop-1-enyl]-(oxan-3-yl)azanium?
The InChIKey is CBNSYCYHIZZSRW-QPJJXVBHSA-O. The full InChI is InChI=1S/C9H16N4O2/c10-8(11)7(9(12)14)4-13-6-2-1-3-15-5-6/h4,6,13H,1-3,5H2,(H3,10,11)(H2,12,14)/p+1/b7-4+.
What are the key properties of [(E)-3-amino-2-carbamimidoyl-3-oxoprop-1-enyl]-(oxan-3-yl)azanium?
[(E)-3-amino-2-carbamimidoyl-3-oxoprop-1-enyl]-(oxan-3-yl)azanium has a molecular weight of 213.26 g/mol, XLogP of -1.97, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-amino-2-carbamimidoyl-3-oxoprop-1-enyl]-(oxan-3-yl)azanium is sourced from PubChem (CID 164542755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).