1-[2-[1,2-bis(3-imidazol-1-ylpropyl)diaziridin-3-yl]ethyl]imidazole

C18H26N8 — CID 24827347

IUPAC1-[2-[1,2-bis(3-imidazol-1-ylpropyl)diaziridin-3-yl]ethyl]imidazole
SMILESc1cn(CCCN2C(CCn3ccnc3)N2CCCn2ccnc2)cn1
InChIInChI=1S/C18H26N8/c1(7-22-12-4-19-15-22)9-25-18(3-11-24-14-6-21-17-24)26(25)10-2-8-23-13-5-20-16-23/h4-6,12-18H,1-3,7-11H2
InChIKeyYZQCKZXFXWEDHA-UHFFFAOYSA-N
MW354.46 g/mol
LogP1.71
Rot. Bonds11

About 1-[2-[1,2-bis(3-imidazol-1-ylpropyl)diaziridin-3-yl]ethyl]imidazole

1-[2-[1,2-bis(3-imidazol-1-ylpropyl)diaziridin-3-yl]ethyl]imidazole (PubChem CID 24827347) has the molecular formula C18H26N8 and a molecular weight of 354.46 g/mol. Its IUPAC name is 1-[2-[1,2-bis(3-imidazol-1-ylpropyl)diaziridin-3-yl]ethyl]imidazole.

Molecular Properties

Compound Name1-[2-[1,2-bis(3-imidazol-1-ylpropyl)diaziridin-3-yl]ethyl]imidazole
PubChem CID24827347
Molecular FormulaC18H26N8
Molecular Weight354.46 g/mol
Exact Mass354.23
IUPAC Name1-[2-[1,2-bis(3-imidazol-1-ylpropyl)diaziridin-3-yl]ethyl]imidazole
SMILESc1cn(CCCN2C(CCn3ccnc3)N2CCCn2ccnc2)cn1
InChIInChI=1S/C18H26N8/c1(7-22-12-4-19-15-22)9-25-18(3-11-24-14-6-21-17-24)26(25)10-2-8-23-13-5-20-16-23/h4-6,12-18H,1-3,7-11H2
InChIKeyYZQCKZXFXWEDHA-UHFFFAOYSA-N
XLogP1.71
TPSA59.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1,2-bis(3-imidazol-1-ylpropyl)diaziridin-3-yl]ethyl]imidazole?
The IUPAC name of 1-[2-[1,2-bis(3-imidazol-1-ylpropyl)diaziridin-3-yl]ethyl]imidazole (CID 24827347) is 1-[2-[1,2-bis(3-imidazol-1-ylpropyl)diaziridin-3-yl]ethyl]imidazole.
What is the SMILES notation for 1-[2-[1,2-bis(3-imidazol-1-ylpropyl)diaziridin-3-yl]ethyl]imidazole?
The canonical SMILES for 1-[2-[1,2-bis(3-imidazol-1-ylpropyl)diaziridin-3-yl]ethyl]imidazole is c1cn(CCCN2C(CCn3ccnc3)N2CCCn2ccnc2)cn1.
What is the InChIKey of 1-[2-[1,2-bis(3-imidazol-1-ylpropyl)diaziridin-3-yl]ethyl]imidazole?
The InChIKey is YZQCKZXFXWEDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N8/c1(7-22-12-4-19-15-22)9-25-18(3-11-24-14-6-21-17-24)26(25)10-2-8-23-13-5-20-16-23/h4-6,12-18H,1-3,7-11H2.
What are the key properties of 1-[2-[1,2-bis(3-imidazol-1-ylpropyl)diaziridin-3-yl]ethyl]imidazole?
1-[2-[1,2-bis(3-imidazol-1-ylpropyl)diaziridin-3-yl]ethyl]imidazole has a molecular weight of 354.46 g/mol, XLogP of 1.71, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1,2-bis(3-imidazol-1-ylpropyl)diaziridin-3-yl]ethyl]imidazole is sourced from PubChem (CID 24827347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).