2-piperidin-1-ylguanidine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;hydrobromide

C18H28BrN7O2 — CID 173348927

IUPAC2-piperidin-1-ylguanidine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;hydrobromide
SMILESBr.NC(N)=NN1CCCCC1.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C6H14N4.BrH/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;7-6(8)9-10-4-2-1-3-5-10;/h7H,1-6H2;1-5H2,(H4,7,8,9);1H
InChIKeyDZWJJZPRRNGOMV-UHFFFAOYSA-N
MW454.37 g/mol
LogP-0.58
Rot. Bonds4

About 2-piperidin-1-ylguanidine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;hydrobromide

2-piperidin-1-ylguanidine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;hydrobromide (PubChem CID 173348927) has the molecular formula C18H28BrN7O2 and a molecular weight of 454.37 g/mol. Its IUPAC name is 2-piperidin-1-ylguanidine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;hydrobromide.

Molecular Properties

Compound Name2-piperidin-1-ylguanidine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;hydrobromide
PubChem CID173348927
Molecular FormulaC18H28BrN7O2
Molecular Weight454.37 g/mol
Exact Mass453.15
IUPAC Name2-piperidin-1-ylguanidine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;hydrobromide
SMILESBr.NC(N)=NN1CCCCC1.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C6H14N4.BrH/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;7-6(8)9-10-4-2-1-3-5-10;/h7H,1-6H2;1-5H2,(H4,7,8,9);1H
InChIKeyDZWJJZPRRNGOMV-UHFFFAOYSA-N
XLogP-0.58
TPSA110.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.37
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-piperidin-1-ylguanidine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;hydrobromide?
The IUPAC name of 2-piperidin-1-ylguanidine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;hydrobromide (CID 173348927) is 2-piperidin-1-ylguanidine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;hydrobromide.
What is the SMILES notation for 2-piperidin-1-ylguanidine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;hydrobromide?
The canonical SMILES for 2-piperidin-1-ylguanidine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;hydrobromide is Br.NC(N)=NN1CCCCC1.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.
What is the InChIKey of 2-piperidin-1-ylguanidine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;hydrobromide?
The InChIKey is DZWJJZPRRNGOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2.C6H14N4.BrH/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;7-6(8)9-10-4-2-1-3-5-10;/h7H,1-6H2;1-5H2,(H4,7,8,9);1H.
What are the key properties of 2-piperidin-1-ylguanidine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;hydrobromide?
2-piperidin-1-ylguanidine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;hydrobromide has a molecular weight of 454.37 g/mol, XLogP of -0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ylguanidine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;hydrobromide is sourced from PubChem (CID 173348927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).