2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

C18H27N3O5 — CID 87308721

IUPAC2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCCC(CO)(CO)CO.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C6H14O3/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-2-6(3-7,4-8)5-9/h7H,1-6H2;7-9H,2-5H2,1H3
InChIKeyREHHLQHGDTYOSB-UHFFFAOYSA-N
MW365.43 g/mol
LogP-1.46
Rot. Bonds7

About 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 87308721) has the molecular formula C18H27N3O5 and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID87308721
Molecular FormulaC18H27N3O5
Molecular Weight365.43 g/mol
Exact Mass365.20
IUPAC Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCCC(CO)(CO)CO.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C6H14O3/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-2-6(3-7,4-8)5-9/h7H,1-6H2;7-9H,2-5H2,1H3
InChIKeyREHHLQHGDTYOSB-UHFFFAOYSA-N
XLogP-1.46
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 5-1.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 87308721) is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is CCC(CO)(CO)CO.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.
What is the InChIKey of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is REHHLQHGDTYOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2.C6H14O3/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-2-6(3-7,4-8)5-9/h7H,1-6H2;7-9H,2-5H2,1H3.
What are the key properties of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 365.43 g/mol, XLogP of -1.46, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 87308721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).