[(E)-3-amino-2-carbamimidoyl-3-oxoprop-1-enyl]-[(4S)-4-cyanooxan-3-yl]azanium

C10H16N5O2+ — CID 164542829

IUPAC[(E)-3-amino-2-carbamimidoyl-3-oxoprop-1-enyl]-[(4S)-4-cyanooxan-3-yl]azanium
SMILES[H]/N=C(N)/C(=C\[NH2+]C1COCC[C@@H]1C#N)C(N)=O
InChIInChI=1S/C10H15N5O2/c11-3-6-1-2-17-5-8(6)15-4-7(9(12)13)10(14)16/h4,6,8,15H,1-2,5H2,(H3,12,13)(H2,14,16)/p+1/b7-4+/t6-,8?/m1/s1
InChIKeyAHBBXWXVLCHJLP-XTQJIVTJSA-O
MW238.27 g/mol
LogP-2.22
Rot. Bonds4

About [(E)-3-amino-2-carbamimidoyl-3-oxoprop-1-enyl]-[(4S)-4-cyanooxan-3-yl]azanium

[(E)-3-amino-2-carbamimidoyl-3-oxoprop-1-enyl]-[(4S)-4-cyanooxan-3-yl]azanium (PubChem CID 164542829) has the molecular formula C10H16N5O2+ and a molecular weight of 238.27 g/mol. Its IUPAC name is [(E)-3-amino-2-carbamimidoyl-3-oxoprop-1-enyl]-[(4S)-4-cyanooxan-3-yl]azanium.

Molecular Properties

Compound Name[(E)-3-amino-2-carbamimidoyl-3-oxoprop-1-enyl]-[(4S)-4-cyanooxan-3-yl]azanium
PubChem CID164542829
Molecular FormulaC10H16N5O2+
Molecular Weight238.27 g/mol
Exact Mass238.13
IUPAC Name[(E)-3-amino-2-carbamimidoyl-3-oxoprop-1-enyl]-[(4S)-4-cyanooxan-3-yl]azanium
SMILES[H]/N=C(N)/C(=C\[NH2+]C1COCC[C@@H]1C#N)C(N)=O
InChIInChI=1S/C10H15N5O2/c11-3-6-1-2-17-5-8(6)15-4-7(9(12)13)10(14)16/h4,6,8,15H,1-2,5H2,(H3,12,13)(H2,14,16)/p+1/b7-4+/t6-,8?/m1/s1
InChIKeyAHBBXWXVLCHJLP-XTQJIVTJSA-O
XLogP-2.22
TPSA142.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 5-2.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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]-[(4S)-4-cyanooxan-3-yl]azanium?
The IUPAC name of [(E)-3-amino-2-carbamimidoyl-3-oxoprop-1-enyl]-[(4S)-4-cyanooxan-3-yl]azanium (CID 164542829) is [(E)-3-amino-2-carbamimidoyl-3-oxoprop-1-enyl]-[(4S)-4-cyanooxan-3-yl]azanium.
What is the SMILES notation for [(E)-3-amino-2-carbamimidoyl-3-oxoprop-1-enyl]-[(4S)-4-cyanooxan-3-yl]azanium?
The canonical SMILES for [(E)-3-amino-2-carbamimidoyl-3-oxoprop-1-enyl]-[(4S)-4-cyanooxan-3-yl]azanium is [H]/N=C(N)/C(=C\[NH2+]C1COCC[C@@H]1C#N)C(N)=O.
What is the InChIKey of [(E)-3-amino-2-carbamimidoyl-3-oxoprop-1-enyl]-[(4S)-4-cyanooxan-3-yl]azanium?
The InChIKey is AHBBXWXVLCHJLP-XTQJIVTJSA-O. The full InChI is InChI=1S/C10H15N5O2/c11-3-6-1-2-17-5-8(6)15-4-7(9(12)13)10(14)16/h4,6,8,15H,1-2,5H2,(H3,12,13)(H2,14,16)/p+1/b7-4+/t6-,8?/m1/s1.
What are the key properties of [(E)-3-amino-2-carbamimidoyl-3-oxoprop-1-enyl]-[(4S)-4-cyanooxan-3-yl]azanium?
[(E)-3-amino-2-carbamimidoyl-3-oxoprop-1-enyl]-[(4S)-4-cyanooxan-3-yl]azanium has a molecular weight of 238.27 g/mol, XLogP of -2.22, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-amino-2-carbamimidoyl-3-oxoprop-1-enyl]-[(4S)-4-cyanooxan-3-yl]azanium is sourced from PubChem (CID 164542829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).