[bis(hydroxymethylamino)methylamino]methanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

C16H26N6O5 — CID 87109770

IUPAC[bis(hydroxymethylamino)methylamino]methanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.OCNC(NCO)NCO
InChIInChI=1S/C12H13N3O2.C4H13N3O3/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;8-1-5-4(6-2-9)7-3-10/h7H,1-6H2;4-10H,1-3H2
InChIKeyBYPCLINKZSYCDM-UHFFFAOYSA-N
MW382.42 g/mol
LogP-3.93
Rot. Bonds9

About [bis(hydroxymethylamino)methylamino]methanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

[bis(hydroxymethylamino)methylamino]methanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 87109770) has the molecular formula C16H26N6O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is [bis(hydroxymethylamino)methylamino]methanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name[bis(hydroxymethylamino)methylamino]methanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID87109770
Molecular FormulaC16H26N6O5
Molecular Weight382.42 g/mol
Exact Mass382.20
IUPAC Name[bis(hydroxymethylamino)methylamino]methanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.OCNC(NCO)NCO
InChIInChI=1S/C12H13N3O2.C4H13N3O3/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;8-1-5-4(6-2-9)7-3-10/h7H,1-6H2;4-10H,1-3H2
InChIKeyBYPCLINKZSYCDM-UHFFFAOYSA-N
XLogP-3.93
TPSA139.95 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500382.42
LogP ≤ 5-3.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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 [bis(hydroxymethylamino)methylamino]methanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of [bis(hydroxymethylamino)methylamino]methanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 87109770) is [bis(hydroxymethylamino)methylamino]methanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for [bis(hydroxymethylamino)methylamino]methanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for [bis(hydroxymethylamino)methylamino]methanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.OCNC(NCO)NCO.
What is the InChIKey of [bis(hydroxymethylamino)methylamino]methanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is BYPCLINKZSYCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2.C4H13N3O3/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;8-1-5-4(6-2-9)7-3-10/h7H,1-6H2;4-10H,1-3H2.
What are the key properties of [bis(hydroxymethylamino)methylamino]methanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
[bis(hydroxymethylamino)methylamino]methanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 382.42 g/mol, XLogP of -3.93, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(hydroxymethylamino)methylamino]methanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 87109770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).