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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Related Compounds

dohexacontane
CID 522644
hexadecane;pentadecane
CID 159687875
dooctacontane
CID 522649
hexacosane;octacosane
CID 158944700
bis(decane);hexane
CID 158666782
decane;heptane
CID 159049036
henoctacontane
CID 22086342
CID 161246447
CID 161246447
triacontane
CID 12535
dictane
CID 19848341
heptahectane
CID 123338944
dopentacontahectane
CID 23391374

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).