3-N,11-N-dimethyl-3-N,11-N-di(pentadecyl)-2,7,12-trioxabicyclo[11.2.2]heptadeca-1(15),13,16-triene-3,11-diamine

C46H86N2O3 — CID 139953452

IUPAC3-N,11-N-dimethyl-3-N,11-N-di(pentadecyl)-2,7,12-trioxabicyclo[11.2.2]heptadeca-1(15),13,16-triene-3,11-diamine
SMILESCCCCCCCCCCCCCCCN(C)C1CCCOCCCC(N(C)CCCCCCCCCCCCCCC)Oc2ccc(cc2)O1
InChIInChI=1S/C46H86N2O3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-39-47(3)45-33-31-41-49-42-32-34-46(51-44-37-35-43(50-45)36-38-44)48(4)40-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h35-38,45-46H,5-34,39-42H2,1-4H3
InChIKeyNURNNBAHAHUPRG-UHFFFAOYSA-N
MW715.21 g/mol
LogP13.73
Rot. Bonds30

About 3-N,11-N-dimethyl-3-N,11-N-di(pentadecyl)-2,7,12-trioxabicyclo[11.2.2]heptadeca-1(15),13,16-triene-3,11-diamine

3-N,11-N-dimethyl-3-N,11-N-di(pentadecyl)-2,7,12-trioxabicyclo[11.2.2]heptadeca-1(15),13,16-triene-3,11-diamine (PubChem CID 139953452) has the molecular formula C46H86N2O3 and a molecular weight of 715.21 g/mol. Its IUPAC name is 3-N,11-N-dimethyl-3-N,11-N-di(pentadecyl)-2,7,12-trioxabicyclo[11.2.2]heptadeca-1(15),13,16-triene-3,11-diamine.

Molecular Properties

Compound Name3-N,11-N-dimethyl-3-N,11-N-di(pentadecyl)-2,7,12-trioxabicyclo[11.2.2]heptadeca-1(15),13,16-triene-3,11-diamine
PubChem CID139953452
Molecular FormulaC46H86N2O3
Molecular Weight715.21 g/mol
Exact Mass714.66
IUPAC Name3-N,11-N-dimethyl-3-N,11-N-di(pentadecyl)-2,7,12-trioxabicyclo[11.2.2]heptadeca-1(15),13,16-triene-3,11-diamine
SMILESCCCCCCCCCCCCCCCN(C)C1CCCOCCCC(N(C)CCCCCCCCCCCCCCC)Oc2ccc(cc2)O1
InChIInChI=1S/C46H86N2O3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-39-47(3)45-33-31-41-49-42-32-34-46(51-44-37-35-43(50-45)36-38-44)48(4)40-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h35-38,45-46H,5-34,39-42H2,1-4H3
InChIKeyNURNNBAHAHUPRG-UHFFFAOYSA-N
XLogP13.73
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.21
LogP ≤ 513.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-N,11-N-dimethyl-3-N,11-N-di(pentadecyl)-2,7,12-trioxabicyclo[11.2.2]heptadeca-1(15),13,16-triene-3,11-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-N,11-N-dimethyl-3-N,11-N-di(pentadecyl)-2,7,12-trioxabicyclo[11.2.2]heptadeca-1(15),13,16-triene-3,11-diamine?
The IUPAC name of 3-N,11-N-dimethyl-3-N,11-N-di(pentadecyl)-2,7,12-trioxabicyclo[11.2.2]heptadeca-1(15),13,16-triene-3,11-diamine (CID 139953452) is 3-N,11-N-dimethyl-3-N,11-N-di(pentadecyl)-2,7,12-trioxabicyclo[11.2.2]heptadeca-1(15),13,16-triene-3,11-diamine.
What is the SMILES notation for 3-N,11-N-dimethyl-3-N,11-N-di(pentadecyl)-2,7,12-trioxabicyclo[11.2.2]heptadeca-1(15),13,16-triene-3,11-diamine?
The canonical SMILES for 3-N,11-N-dimethyl-3-N,11-N-di(pentadecyl)-2,7,12-trioxabicyclo[11.2.2]heptadeca-1(15),13,16-triene-3,11-diamine is CCCCCCCCCCCCCCCN(C)C1CCCOCCCC(N(C)CCCCCCCCCCCCCCC)Oc2ccc(cc2)O1.
What is the InChIKey of 3-N,11-N-dimethyl-3-N,11-N-di(pentadecyl)-2,7,12-trioxabicyclo[11.2.2]heptadeca-1(15),13,16-triene-3,11-diamine?
The InChIKey is NURNNBAHAHUPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H86N2O3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-39-47(3)45-33-31-41-49-42-32-34-46(51-44-37-35-43(50-45)36-38-44)48(4)40-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h35-38,45-46H,5-34,39-42H2,1-4H3.
What are the key properties of 3-N,11-N-dimethyl-3-N,11-N-di(pentadecyl)-2,7,12-trioxabicyclo[11.2.2]heptadeca-1(15),13,16-triene-3,11-diamine?
3-N,11-N-dimethyl-3-N,11-N-di(pentadecyl)-2,7,12-trioxabicyclo[11.2.2]heptadeca-1(15),13,16-triene-3,11-diamine has a molecular weight of 715.21 g/mol, XLogP of 13.73, 30 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,11-N-dimethyl-3-N,11-N-di(pentadecyl)-2,7,12-trioxabicyclo[11.2.2]heptadeca-1(15),13,16-triene-3,11-diamine is sourced from PubChem (CID 139953452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).