1-[2-(3,3-diheptyldiaziridin-1-yl)ethyl]-3,3-diheptyldiaziridine

C32H66N4 — CID 56947787

IUPAC1-[2-(3,3-diheptyldiaziridin-1-yl)ethyl]-3,3-diheptyldiaziridine
SMILESCCCCCCCC1(CCCCCCC)NN1CCN1NC1(CCCCCCC)CCCCCCC
InChIInChI=1S/C32H66N4/c1-5-9-13-17-21-25-31(26-22-18-14-10-6-2)33-35(31)29-30-36-32(34-36,27-23-19-15-11-7-3)28-24-20-16-12-8-4/h33-34H,5-30H2,1-4H3
InChIKeyIFWKRXLPVVQCSL-UHFFFAOYSA-N
MW506.91 g/mol
LogP9.46
Rot. Bonds27

About 1-[2-(3,3-diheptyldiaziridin-1-yl)ethyl]-3,3-diheptyldiaziridine

1-[2-(3,3-diheptyldiaziridin-1-yl)ethyl]-3,3-diheptyldiaziridine (PubChem CID 56947787) has the molecular formula C32H66N4 and a molecular weight of 506.91 g/mol. Its IUPAC name is 1-[2-(3,3-diheptyldiaziridin-1-yl)ethyl]-3,3-diheptyldiaziridine.

Molecular Properties

Compound Name1-[2-(3,3-diheptyldiaziridin-1-yl)ethyl]-3,3-diheptyldiaziridine
PubChem CID56947787
Molecular FormulaC32H66N4
Molecular Weight506.91 g/mol
Exact Mass506.53
IUPAC Name1-[2-(3,3-diheptyldiaziridin-1-yl)ethyl]-3,3-diheptyldiaziridine
SMILESCCCCCCCC1(CCCCCCC)NN1CCN1NC1(CCCCCCC)CCCCCCC
InChIInChI=1S/C32H66N4/c1-5-9-13-17-21-25-31(26-22-18-14-10-6-2)33-35(31)29-30-36-32(34-36,27-23-19-15-11-7-3)28-24-20-16-12-8-4/h33-34H,5-30H2,1-4H3
InChIKeyIFWKRXLPVVQCSL-UHFFFAOYSA-N
XLogP9.46
TPSA49.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.91
LogP ≤ 59.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[2-(3,3-diheptyldiaziridin-1-yl)ethyl]-3,3-diheptyldiaziridine?
The IUPAC name of 1-[2-(3,3-diheptyldiaziridin-1-yl)ethyl]-3,3-diheptyldiaziridine (CID 56947787) is 1-[2-(3,3-diheptyldiaziridin-1-yl)ethyl]-3,3-diheptyldiaziridine.
What is the SMILES notation for 1-[2-(3,3-diheptyldiaziridin-1-yl)ethyl]-3,3-diheptyldiaziridine?
The canonical SMILES for 1-[2-(3,3-diheptyldiaziridin-1-yl)ethyl]-3,3-diheptyldiaziridine is CCCCCCCC1(CCCCCCC)NN1CCN1NC1(CCCCCCC)CCCCCCC.
What is the InChIKey of 1-[2-(3,3-diheptyldiaziridin-1-yl)ethyl]-3,3-diheptyldiaziridine?
The InChIKey is IFWKRXLPVVQCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H66N4/c1-5-9-13-17-21-25-31(26-22-18-14-10-6-2)33-35(31)29-30-36-32(34-36,27-23-19-15-11-7-3)28-24-20-16-12-8-4/h33-34H,5-30H2,1-4H3.
What are the key properties of 1-[2-(3,3-diheptyldiaziridin-1-yl)ethyl]-3,3-diheptyldiaziridine?
1-[2-(3,3-diheptyldiaziridin-1-yl)ethyl]-3,3-diheptyldiaziridine has a molecular weight of 506.91 g/mol, XLogP of 9.46, 27 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,3-diheptyldiaziridin-1-yl)ethyl]-3,3-diheptyldiaziridine is sourced from PubChem (CID 56947787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).