1,1-dicyclohexyl-N,N,N',N'-tetrakis(oxiran-2-ylmethyl)methanediamine

C25H42N2O4 — CID 22359737

IUPAC1,1-dicyclohexyl-N,N,N',N'-tetrakis(oxiran-2-ylmethyl)methanediamine
SMILESC1CCC(C(C2CCCCC2)(N(CC2CO2)CC2CO2)N(CC2CO2)CC2CO2)CC1
InChIInChI=1S/C25H42N2O4/c1-3-7-19(8-4-1)25(20-9-5-2-6-10-20,26(11-21-15-28-21)12-22-16-29-22)27(13-23-17-30-23)14-24-18-31-24/h19-24H,1-18H2
InChIKeyZGKCZFYOKMXNFO-UHFFFAOYSA-N
MW434.62 g/mol
LogP3.04
Rot. Bonds12

About 1,1-dicyclohexyl-N,N,N',N'-tetrakis(oxiran-2-ylmethyl)methanediamine

1,1-dicyclohexyl-N,N,N',N'-tetrakis(oxiran-2-ylmethyl)methanediamine (PubChem CID 22359737) has the molecular formula C25H42N2O4 and a molecular weight of 434.62 g/mol. Its IUPAC name is 1,1-dicyclohexyl-N,N,N',N'-tetrakis(oxiran-2-ylmethyl)methanediamine.

Molecular Properties

Compound Name1,1-dicyclohexyl-N,N,N',N'-tetrakis(oxiran-2-ylmethyl)methanediamine
PubChem CID22359737
Molecular FormulaC25H42N2O4
Molecular Weight434.62 g/mol
Exact Mass434.31
IUPAC Name1,1-dicyclohexyl-N,N,N',N'-tetrakis(oxiran-2-ylmethyl)methanediamine
SMILESC1CCC(C(C2CCCCC2)(N(CC2CO2)CC2CO2)N(CC2CO2)CC2CO2)CC1
InChIInChI=1S/C25H42N2O4/c1-3-7-19(8-4-1)25(20-9-5-2-6-10-20,26(11-21-15-28-21)12-22-16-29-22)27(13-23-17-30-23)14-24-18-31-24/h19-24H,1-18H2
InChIKeyZGKCZFYOKMXNFO-UHFFFAOYSA-N
XLogP3.04
TPSA56.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.62
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dicyclohexyl-N,N,N',N'-tetrakis(oxiran-2-ylmethyl)methanediamine?
The IUPAC name of 1,1-dicyclohexyl-N,N,N',N'-tetrakis(oxiran-2-ylmethyl)methanediamine (CID 22359737) is 1,1-dicyclohexyl-N,N,N',N'-tetrakis(oxiran-2-ylmethyl)methanediamine.
What is the SMILES notation for 1,1-dicyclohexyl-N,N,N',N'-tetrakis(oxiran-2-ylmethyl)methanediamine?
The canonical SMILES for 1,1-dicyclohexyl-N,N,N',N'-tetrakis(oxiran-2-ylmethyl)methanediamine is C1CCC(C(C2CCCCC2)(N(CC2CO2)CC2CO2)N(CC2CO2)CC2CO2)CC1.
What is the InChIKey of 1,1-dicyclohexyl-N,N,N',N'-tetrakis(oxiran-2-ylmethyl)methanediamine?
The InChIKey is ZGKCZFYOKMXNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N2O4/c1-3-7-19(8-4-1)25(20-9-5-2-6-10-20,26(11-21-15-28-21)12-22-16-29-22)27(13-23-17-30-23)14-24-18-31-24/h19-24H,1-18H2.
What are the key properties of 1,1-dicyclohexyl-N,N,N',N'-tetrakis(oxiran-2-ylmethyl)methanediamine?
1,1-dicyclohexyl-N,N,N',N'-tetrakis(oxiran-2-ylmethyl)methanediamine has a molecular weight of 434.62 g/mol, XLogP of 3.04, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dicyclohexyl-N,N,N',N'-tetrakis(oxiran-2-ylmethyl)methanediamine is sourced from PubChem (CID 22359737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).