3-N,5-N-didodecyl-3-N,5-N-dimethyl-2,4,6-trioxabicyclo[5.2.2]undeca-1(9),7,10-triene-3,5-diamine

C34H62N2O3 — CID 139953299

IUPAC3-N,5-N-didodecyl-3-N,5-N-dimethyl-2,4,6-trioxabicyclo[5.2.2]undeca-1(9),7,10-triene-3,5-diamine
SMILESCCCCCCCCCCCCN(C)C1Oc2ccc(cc2)OC(N(C)CCCCCCCCCCCC)O1
InChIInChI=1S/C34H62N2O3/c1-5-7-9-11-13-15-17-19-21-23-29-35(3)33-37-31-25-27-32(28-26-31)38-34(39-33)36(4)30-24-22-20-18-16-14-12-10-8-6-2/h25-28,33-34H,5-24,29-30H2,1-4H3
InChIKeyHBJRMABDHAEHIX-UHFFFAOYSA-N
MW546.88 g/mol
LogP9.75
Rot. Bonds24

About 3-N,5-N-didodecyl-3-N,5-N-dimethyl-2,4,6-trioxabicyclo[5.2.2]undeca-1(9),7,10-triene-3,5-diamine

3-N,5-N-didodecyl-3-N,5-N-dimethyl-2,4,6-trioxabicyclo[5.2.2]undeca-1(9),7,10-triene-3,5-diamine (PubChem CID 139953299) has the molecular formula C34H62N2O3 and a molecular weight of 546.88 g/mol. Its IUPAC name is 3-N,5-N-didodecyl-3-N,5-N-dimethyl-2,4,6-trioxabicyclo[5.2.2]undeca-1(9),7,10-triene-3,5-diamine.

Molecular Properties

Compound Name3-N,5-N-didodecyl-3-N,5-N-dimethyl-2,4,6-trioxabicyclo[5.2.2]undeca-1(9),7,10-triene-3,5-diamine
PubChem CID139953299
Molecular FormulaC34H62N2O3
Molecular Weight546.88 g/mol
Exact Mass546.48
IUPAC Name3-N,5-N-didodecyl-3-N,5-N-dimethyl-2,4,6-trioxabicyclo[5.2.2]undeca-1(9),7,10-triene-3,5-diamine
SMILESCCCCCCCCCCCCN(C)C1Oc2ccc(cc2)OC(N(C)CCCCCCCCCCCC)O1
InChIInChI=1S/C34H62N2O3/c1-5-7-9-11-13-15-17-19-21-23-29-35(3)33-37-31-25-27-32(28-26-31)38-34(39-33)36(4)30-24-22-20-18-16-14-12-10-8-6-2/h25-28,33-34H,5-24,29-30H2,1-4H3
InChIKeyHBJRMABDHAEHIX-UHFFFAOYSA-N
XLogP9.75
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.88
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N,5-N-didodecyl-3-N,5-N-dimethyl-2,4,6-trioxabicyclo[5.2.2]undeca-1(9),7,10-triene-3,5-diamine?
The IUPAC name of 3-N,5-N-didodecyl-3-N,5-N-dimethyl-2,4,6-trioxabicyclo[5.2.2]undeca-1(9),7,10-triene-3,5-diamine (CID 139953299) is 3-N,5-N-didodecyl-3-N,5-N-dimethyl-2,4,6-trioxabicyclo[5.2.2]undeca-1(9),7,10-triene-3,5-diamine.
What is the SMILES notation for 3-N,5-N-didodecyl-3-N,5-N-dimethyl-2,4,6-trioxabicyclo[5.2.2]undeca-1(9),7,10-triene-3,5-diamine?
The canonical SMILES for 3-N,5-N-didodecyl-3-N,5-N-dimethyl-2,4,6-trioxabicyclo[5.2.2]undeca-1(9),7,10-triene-3,5-diamine is CCCCCCCCCCCCN(C)C1Oc2ccc(cc2)OC(N(C)CCCCCCCCCCCC)O1.
What is the InChIKey of 3-N,5-N-didodecyl-3-N,5-N-dimethyl-2,4,6-trioxabicyclo[5.2.2]undeca-1(9),7,10-triene-3,5-diamine?
The InChIKey is HBJRMABDHAEHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H62N2O3/c1-5-7-9-11-13-15-17-19-21-23-29-35(3)33-37-31-25-27-32(28-26-31)38-34(39-33)36(4)30-24-22-20-18-16-14-12-10-8-6-2/h25-28,33-34H,5-24,29-30H2,1-4H3.
What are the key properties of 3-N,5-N-didodecyl-3-N,5-N-dimethyl-2,4,6-trioxabicyclo[5.2.2]undeca-1(9),7,10-triene-3,5-diamine?
3-N,5-N-didodecyl-3-N,5-N-dimethyl-2,4,6-trioxabicyclo[5.2.2]undeca-1(9),7,10-triene-3,5-diamine has a molecular weight of 546.88 g/mol, XLogP of 9.75, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,5-N-didodecyl-3-N,5-N-dimethyl-2,4,6-trioxabicyclo[5.2.2]undeca-1(9),7,10-triene-3,5-diamine is sourced from PubChem (CID 139953299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).