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

C16H25ClN4O5 — CID 87078221

IUPAC2-amino-2-(hydroxymethyl)propane-1,3-diol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;hydrochloride
SMILESCl.NC(CO)(CO)CO.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C4H11NO3.ClH/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;5-4(1-6,2-7)3-8;/h7H,1-6H2;6-8H,1-3,5H2;1H
InChIKeySNPMMHNPENFHLJ-UHFFFAOYSA-N
MW388.85 g/mol
LogP-2.74
Rot. Bonds6

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

2-amino-2-(hydroxymethyl)propane-1,3-diol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;hydrochloride (PubChem CID 87078221) has the molecular formula C16H25ClN4O5 and a molecular weight of 388.85 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;hydrochloride.

Molecular Properties

Compound Name2-amino-2-(hydroxymethyl)propane-1,3-diol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;hydrochloride
PubChem CID87078221
Molecular FormulaC16H25ClN4O5
Molecular Weight388.85 g/mol
Exact Mass388.15
IUPAC Name2-amino-2-(hydroxymethyl)propane-1,3-diol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;hydrochloride
SMILESCl.NC(CO)(CO)CO.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C4H11NO3.ClH/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;5-4(1-6,2-7)3-8;/h7H,1-6H2;6-8H,1-3,5H2;1H
InChIKeySNPMMHNPENFHLJ-UHFFFAOYSA-N
XLogP-2.74
TPSA129.88 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 5-2.74
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-amino-2-(hydroxymethyl)propane-1,3-diol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;hydrochloride?
The IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;hydrochloride (CID 87078221) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;hydrochloride.
What is the SMILES notation for 2-amino-2-(hydroxymethyl)propane-1,3-diol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;hydrochloride?
The canonical SMILES for 2-amino-2-(hydroxymethyl)propane-1,3-diol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;hydrochloride is Cl.NC(CO)(CO)CO.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.
What is the InChIKey of 2-amino-2-(hydroxymethyl)propane-1,3-diol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;hydrochloride?
The InChIKey is SNPMMHNPENFHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2.C4H11NO3.ClH/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;5-4(1-6,2-7)3-8;/h7H,1-6H2;6-8H,1-3,5H2;1H.
What are the key properties of 2-amino-2-(hydroxymethyl)propane-1,3-diol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;hydrochloride?
2-amino-2-(hydroxymethyl)propane-1,3-diol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;hydrochloride has a molecular weight of 388.85 g/mol, XLogP of -2.74, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(hydroxymethyl)propane-1,3-diol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;hydrochloride is sourced from PubChem (CID 87078221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).