1-N,1-N,4-N,4-N-tetrakis(oxiran-2-ylmethyl)-2-propan-2-ylcyclohexane-1,4-diamine

C21H36N2O4 — CID 58519966

IUPAC1-N,1-N,4-N,4-N-tetrakis(oxiran-2-ylmethyl)-2-propan-2-ylcyclohexane-1,4-diamine
SMILESCC(C)C1CC(N(CC2CO2)CC2CO2)CCC1N(CC1CO1)CC1CO1
InChIInChI=1S/C21H36N2O4/c1-14(2)20-5-15(22(6-16-10-24-16)7-17-11-25-17)3-4-21(20)23(8-18-12-26-18)9-19-13-27-19/h14-21H,3-13H2,1-2H3
InChIKeyYIHYDWJPQAKKOA-UHFFFAOYSA-N
MW380.53 g/mol
LogP1.38
Rot. Bonds11

About 1-N,1-N,4-N,4-N-tetrakis(oxiran-2-ylmethyl)-2-propan-2-ylcyclohexane-1,4-diamine

1-N,1-N,4-N,4-N-tetrakis(oxiran-2-ylmethyl)-2-propan-2-ylcyclohexane-1,4-diamine (PubChem CID 58519966) has the molecular formula C21H36N2O4 and a molecular weight of 380.53 g/mol. Its IUPAC name is 1-N,1-N,4-N,4-N-tetrakis(oxiran-2-ylmethyl)-2-propan-2-ylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N,1-N,4-N,4-N-tetrakis(oxiran-2-ylmethyl)-2-propan-2-ylcyclohexane-1,4-diamine
PubChem CID58519966
Molecular FormulaC21H36N2O4
Molecular Weight380.53 g/mol
Exact Mass380.27
IUPAC Name1-N,1-N,4-N,4-N-tetrakis(oxiran-2-ylmethyl)-2-propan-2-ylcyclohexane-1,4-diamine
SMILESCC(C)C1CC(N(CC2CO2)CC2CO2)CCC1N(CC1CO1)CC1CO1
InChIInChI=1S/C21H36N2O4/c1-14(2)20-5-15(22(6-16-10-24-16)7-17-11-25-17)3-4-21(20)23(8-18-12-26-18)9-19-13-27-19/h14-21H,3-13H2,1-2H3
InChIKeyYIHYDWJPQAKKOA-UHFFFAOYSA-N
XLogP1.38
TPSA56.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 51.38
H-Bond Donors ≤ 50
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 1-N,1-N,4-N,4-N-tetrakis(oxiran-2-ylmethyl)-2-propan-2-ylcyclohexane-1,4-diamine?
The IUPAC name of 1-N,1-N,4-N,4-N-tetrakis(oxiran-2-ylmethyl)-2-propan-2-ylcyclohexane-1,4-diamine (CID 58519966) is 1-N,1-N,4-N,4-N-tetrakis(oxiran-2-ylmethyl)-2-propan-2-ylcyclohexane-1,4-diamine.
What is the SMILES notation for 1-N,1-N,4-N,4-N-tetrakis(oxiran-2-ylmethyl)-2-propan-2-ylcyclohexane-1,4-diamine?
The canonical SMILES for 1-N,1-N,4-N,4-N-tetrakis(oxiran-2-ylmethyl)-2-propan-2-ylcyclohexane-1,4-diamine is CC(C)C1CC(N(CC2CO2)CC2CO2)CCC1N(CC1CO1)CC1CO1.
What is the InChIKey of 1-N,1-N,4-N,4-N-tetrakis(oxiran-2-ylmethyl)-2-propan-2-ylcyclohexane-1,4-diamine?
The InChIKey is YIHYDWJPQAKKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O4/c1-14(2)20-5-15(22(6-16-10-24-16)7-17-11-25-17)3-4-21(20)23(8-18-12-26-18)9-19-13-27-19/h14-21H,3-13H2,1-2H3.
What are the key properties of 1-N,1-N,4-N,4-N-tetrakis(oxiran-2-ylmethyl)-2-propan-2-ylcyclohexane-1,4-diamine?
1-N,1-N,4-N,4-N-tetrakis(oxiran-2-ylmethyl)-2-propan-2-ylcyclohexane-1,4-diamine has a molecular weight of 380.53 g/mol, XLogP of 1.38, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,4-N,4-N-tetrakis(oxiran-2-ylmethyl)-2-propan-2-ylcyclohexane-1,4-diamine is sourced from PubChem (CID 58519966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).