1-N,4-N-bis[2-(aziridin-1-yl)ethyl]benzo[g]phthalazine-1,4-diamine

C20H24N6 — CID 19811426

IUPAC1-N,4-N-bis[2-(aziridin-1-yl)ethyl]benzo[g]phthalazine-1,4-diamine
SMILESc1ccc2cc3c(NCCN4CC4)nnc(NCCN4CC4)c3cc2c1
InChIInChI=1S/C20H24N6/c1-2-4-16-14-18-17(13-15(16)3-1)19(21-5-7-25-9-10-25)23-24-20(18)22-6-8-26-11-12-26/h1-4,13-14H,5-12H2,(H,21,23)(H,22,24)
InChIKeyHPYYNVHDDWFEHU-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.24
Rot. Bonds8

About 1-N,4-N-bis[2-(aziridin-1-yl)ethyl]benzo[g]phthalazine-1,4-diamine

1-N,4-N-bis[2-(aziridin-1-yl)ethyl]benzo[g]phthalazine-1,4-diamine (PubChem CID 19811426) has the molecular formula C20H24N6 and a molecular weight of 348.45 g/mol. Its IUPAC name is 1-N,4-N-bis[2-(aziridin-1-yl)ethyl]benzo[g]phthalazine-1,4-diamine.

Molecular Properties

Compound Name1-N,4-N-bis[2-(aziridin-1-yl)ethyl]benzo[g]phthalazine-1,4-diamine
PubChem CID19811426
Molecular FormulaC20H24N6
Molecular Weight348.45 g/mol
Exact Mass348.21
IUPAC Name1-N,4-N-bis[2-(aziridin-1-yl)ethyl]benzo[g]phthalazine-1,4-diamine
SMILESc1ccc2cc3c(NCCN4CC4)nnc(NCCN4CC4)c3cc2c1
InChIInChI=1S/C20H24N6/c1-2-4-16-14-18-17(13-15(16)3-1)19(21-5-7-25-9-10-25)23-24-20(18)22-6-8-26-11-12-26/h1-4,13-14H,5-12H2,(H,21,23)(H,22,24)
InChIKeyHPYYNVHDDWFEHU-UHFFFAOYSA-N
XLogP2.24
TPSA55.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_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 1-N,4-N-bis[2-(aziridin-1-yl)ethyl]benzo[g]phthalazine-1,4-diamine?
The IUPAC name of 1-N,4-N-bis[2-(aziridin-1-yl)ethyl]benzo[g]phthalazine-1,4-diamine (CID 19811426) is 1-N,4-N-bis[2-(aziridin-1-yl)ethyl]benzo[g]phthalazine-1,4-diamine.
What is the SMILES notation for 1-N,4-N-bis[2-(aziridin-1-yl)ethyl]benzo[g]phthalazine-1,4-diamine?
The canonical SMILES for 1-N,4-N-bis[2-(aziridin-1-yl)ethyl]benzo[g]phthalazine-1,4-diamine is c1ccc2cc3c(NCCN4CC4)nnc(NCCN4CC4)c3cc2c1.
What is the InChIKey of 1-N,4-N-bis[2-(aziridin-1-yl)ethyl]benzo[g]phthalazine-1,4-diamine?
The InChIKey is HPYYNVHDDWFEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6/c1-2-4-16-14-18-17(13-15(16)3-1)19(21-5-7-25-9-10-25)23-24-20(18)22-6-8-26-11-12-26/h1-4,13-14H,5-12H2,(H,21,23)(H,22,24).
What are the key properties of 1-N,4-N-bis[2-(aziridin-1-yl)ethyl]benzo[g]phthalazine-1,4-diamine?
1-N,4-N-bis[2-(aziridin-1-yl)ethyl]benzo[g]phthalazine-1,4-diamine has a molecular weight of 348.45 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[2-(aziridin-1-yl)ethyl]benzo[g]phthalazine-1,4-diamine is sourced from PubChem (CID 19811426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).