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

C17H26N4O5 — CID 87260735

IUPAC2-(aminomethyl)-2-(hydroxymethyl)propane-1,3-diol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESNCC(CO)(CO)CO.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C5H13NO3/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;6-1-5(2-7,3-8)4-9/h7H,1-6H2;7-9H,1-4,6H2
InChIKeyGSMZVNFFVCCJDR-UHFFFAOYSA-N
MW366.42 g/mol
LogP-2.91
Rot. Bonds7

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

2-(aminomethyl)-2-(hydroxymethyl)propane-1,3-diol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 87260735) has the molecular formula C17H26N4O5 and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-(aminomethyl)-2-(hydroxymethyl)propane-1,3-diol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(aminomethyl)-2-(hydroxymethyl)propane-1,3-diol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID87260735
Molecular FormulaC17H26N4O5
Molecular Weight366.42 g/mol
Exact Mass366.19
IUPAC Name2-(aminomethyl)-2-(hydroxymethyl)propane-1,3-diol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESNCC(CO)(CO)CO.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C5H13NO3/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;6-1-5(2-7,3-8)4-9/h7H,1-6H2;7-9H,1-4,6H2
InChIKeyGSMZVNFFVCCJDR-UHFFFAOYSA-N
XLogP-2.91
TPSA129.88 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 5-2.91
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 2-(aminomethyl)-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-(aminomethyl)-2-(hydroxymethyl)propane-1,3-diol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 87260735) is 2-(aminomethyl)-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-(aminomethyl)-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-(aminomethyl)-2-(hydroxymethyl)propane-1,3-diol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is NCC(CO)(CO)CO.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.
What is the InChIKey of 2-(aminomethyl)-2-(hydroxymethyl)propane-1,3-diol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is GSMZVNFFVCCJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2.C5H13NO3/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;6-1-5(2-7,3-8)4-9/h7H,1-6H2;7-9H,1-4,6H2.
What are the key properties of 2-(aminomethyl)-2-(hydroxymethyl)propane-1,3-diol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
2-(aminomethyl)-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 366.42 g/mol, XLogP of -2.91, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-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 87260735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).