2,4,5,6-tetrakis(oxiran-2-ylmethyl)cyclohexane-1,3-diamine

C18H30N2O4 — CID 19860717

IUPAC2,4,5,6-tetrakis(oxiran-2-ylmethyl)cyclohexane-1,3-diamine
SMILESNC1C(CC2CO2)C(N)C(CC2CO2)C(CC2CO2)C1CC1CO1
InChIInChI=1S/C18H30N2O4/c19-17-14(2-10-6-22-10)13(1-9-5-21-9)15(3-11-7-23-11)18(20)16(17)4-12-8-24-12/h9-18H,1-8,19-20H2
InChIKeySMPDDUPNAMCENK-UHFFFAOYSA-N
MW338.45 g/mol
LogP0.28
Rot. Bonds8

About 2,4,5,6-tetrakis(oxiran-2-ylmethyl)cyclohexane-1,3-diamine

2,4,5,6-tetrakis(oxiran-2-ylmethyl)cyclohexane-1,3-diamine (PubChem CID 19860717) has the molecular formula C18H30N2O4 and a molecular weight of 338.45 g/mol. Its IUPAC name is 2,4,5,6-tetrakis(oxiran-2-ylmethyl)cyclohexane-1,3-diamine.

Molecular Properties

Compound Name2,4,5,6-tetrakis(oxiran-2-ylmethyl)cyclohexane-1,3-diamine
PubChem CID19860717
Molecular FormulaC18H30N2O4
Molecular Weight338.45 g/mol
Exact Mass338.22
IUPAC Name2,4,5,6-tetrakis(oxiran-2-ylmethyl)cyclohexane-1,3-diamine
SMILESNC1C(CC2CO2)C(N)C(CC2CO2)C(CC2CO2)C1CC1CO1
InChIInChI=1S/C18H30N2O4/c19-17-14(2-10-6-22-10)13(1-9-5-21-9)15(3-11-7-23-11)18(20)16(17)4-12-8-24-12/h9-18H,1-8,19-20H2
InChIKeySMPDDUPNAMCENK-UHFFFAOYSA-N
XLogP0.28
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2,4,5,6-tetrakis(oxiran-2-ylmethyl)cyclohexane-1,3-diamine?
The IUPAC name of 2,4,5,6-tetrakis(oxiran-2-ylmethyl)cyclohexane-1,3-diamine (CID 19860717) is 2,4,5,6-tetrakis(oxiran-2-ylmethyl)cyclohexane-1,3-diamine.
What is the SMILES notation for 2,4,5,6-tetrakis(oxiran-2-ylmethyl)cyclohexane-1,3-diamine?
The canonical SMILES for 2,4,5,6-tetrakis(oxiran-2-ylmethyl)cyclohexane-1,3-diamine is NC1C(CC2CO2)C(N)C(CC2CO2)C(CC2CO2)C1CC1CO1.
What is the InChIKey of 2,4,5,6-tetrakis(oxiran-2-ylmethyl)cyclohexane-1,3-diamine?
The InChIKey is SMPDDUPNAMCENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O4/c19-17-14(2-10-6-22-10)13(1-9-5-21-9)15(3-11-7-23-11)18(20)16(17)4-12-8-24-12/h9-18H,1-8,19-20H2.
What are the key properties of 2,4,5,6-tetrakis(oxiran-2-ylmethyl)cyclohexane-1,3-diamine?
2,4,5,6-tetrakis(oxiran-2-ylmethyl)cyclohexane-1,3-diamine has a molecular weight of 338.45 g/mol, XLogP of 0.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5,6-tetrakis(oxiran-2-ylmethyl)cyclohexane-1,3-diamine is sourced from PubChem (CID 19860717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).