1-(dimethylamino)ethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

C16H24N4O3 — CID 87963409

IUPAC1-(dimethylamino)ethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCC(O)N(C)C.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C4H11NO/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-4(6)5(2)3/h7H,1-6H2;4,6H,1-3H3
InChIKeyRAMHJQZHKPIIQN-UHFFFAOYSA-N
MW320.39 g/mol
LogP-0.93
Rot. Bonds4

About 1-(dimethylamino)ethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

1-(dimethylamino)ethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 87963409) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is 1-(dimethylamino)ethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name1-(dimethylamino)ethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID87963409
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Name1-(dimethylamino)ethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCC(O)N(C)C.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C4H11NO/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-4(6)5(2)3/h7H,1-6H2;4,6H,1-3H3
InChIKeyRAMHJQZHKPIIQN-UHFFFAOYSA-N
XLogP-0.93
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 5-0.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)ethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 1-(dimethylamino)ethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 87963409) is 1-(dimethylamino)ethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 1-(dimethylamino)ethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 1-(dimethylamino)ethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is CC(O)N(C)C.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.
What is the InChIKey of 1-(dimethylamino)ethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is RAMHJQZHKPIIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2.C4H11NO/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-4(6)5(2)3/h7H,1-6H2;4,6H,1-3H3.
What are the key properties of 1-(dimethylamino)ethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
1-(dimethylamino)ethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 320.39 g/mol, XLogP of -0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)ethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 87963409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).