3-amino-3-(1-hydroxyethyl)pentane-2,4-diol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

C19H30N4O5 — CID 87457764

IUPAC3-amino-3-(1-hydroxyethyl)pentane-2,4-diol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCC(O)C(N)(C(C)O)C(C)O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C7H17NO3/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-4(9)7(8,5(2)10)6(3)11/h7H,1-6H2;4-6,9-11H,8H2,1-3H3
InChIKeyURYTWGJWFIVVFA-UHFFFAOYSA-N
MW394.47 g/mol
LogP-1.99
Rot. Bonds6

About 3-amino-3-(1-hydroxyethyl)pentane-2,4-diol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

3-amino-3-(1-hydroxyethyl)pentane-2,4-diol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 87457764) has the molecular formula C19H30N4O5 and a molecular weight of 394.47 g/mol. Its IUPAC name is 3-amino-3-(1-hydroxyethyl)pentane-2,4-diol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-amino-3-(1-hydroxyethyl)pentane-2,4-diol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID87457764
Molecular FormulaC19H30N4O5
Molecular Weight394.47 g/mol
Exact Mass394.22
IUPAC Name3-amino-3-(1-hydroxyethyl)pentane-2,4-diol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCC(O)C(N)(C(C)O)C(C)O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C7H17NO3/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-4(9)7(8,5(2)10)6(3)11/h7H,1-6H2;4-6,9-11H,8H2,1-3H3
InChIKeyURYTWGJWFIVVFA-UHFFFAOYSA-N
XLogP-1.99
TPSA129.88 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 5-1.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 3-amino-3-(1-hydroxyethyl)pentane-2,4-diol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-amino-3-(1-hydroxyethyl)pentane-2,4-diol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 87457764) is 3-amino-3-(1-hydroxyethyl)pentane-2,4-diol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-amino-3-(1-hydroxyethyl)pentane-2,4-diol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-amino-3-(1-hydroxyethyl)pentane-2,4-diol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is CC(O)C(N)(C(C)O)C(C)O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.
What is the InChIKey of 3-amino-3-(1-hydroxyethyl)pentane-2,4-diol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is URYTWGJWFIVVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2.C7H17NO3/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-4(9)7(8,5(2)10)6(3)11/h7H,1-6H2;4-6,9-11H,8H2,1-3H3.
What are the key properties of 3-amino-3-(1-hydroxyethyl)pentane-2,4-diol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
3-amino-3-(1-hydroxyethyl)pentane-2,4-diol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 394.47 g/mol, XLogP of -1.99, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(1-hydroxyethyl)pentane-2,4-diol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 87457764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).