3-N,11-N-diethyl-3-N,11-N-di(pentadecyl)-2,7,12-trioxabicyclo[11.3.1]heptadeca-1(17),13,15-triene-3,11-diamine

C48H90N2O3 — CID 139953202

IUPAC3-N,11-N-diethyl-3-N,11-N-di(pentadecyl)-2,7,12-trioxabicyclo[11.3.1]heptadeca-1(17),13,15-triene-3,11-diamine
SMILESCCCCCCCCCCCCCCCN(CC)C1CCCOCCCC(N(CC)CCCCCCCCCCCCCCC)Oc2cccc(c2)O1
InChIInChI=1S/C48H90N2O3/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-40-49(7-3)47-38-34-42-51-43-35-39-48(53-46-37-33-36-45(44-46)52-47)50(8-4)41-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h33,36-37,44,47-48H,5-32,34-35,38-43H2,1-4H3
InChIKeyQALCLARDSUSJOB-UHFFFAOYSA-N
MW743.26 g/mol
LogP14.51
Rot. Bonds32

About 3-N,11-N-diethyl-3-N,11-N-di(pentadecyl)-2,7,12-trioxabicyclo[11.3.1]heptadeca-1(17),13,15-triene-3,11-diamine

3-N,11-N-diethyl-3-N,11-N-di(pentadecyl)-2,7,12-trioxabicyclo[11.3.1]heptadeca-1(17),13,15-triene-3,11-diamine (PubChem CID 139953202) has the molecular formula C48H90N2O3 and a molecular weight of 743.26 g/mol. Its IUPAC name is 3-N,11-N-diethyl-3-N,11-N-di(pentadecyl)-2,7,12-trioxabicyclo[11.3.1]heptadeca-1(17),13,15-triene-3,11-diamine.

Molecular Properties

Compound Name3-N,11-N-diethyl-3-N,11-N-di(pentadecyl)-2,7,12-trioxabicyclo[11.3.1]heptadeca-1(17),13,15-triene-3,11-diamine
PubChem CID139953202
Molecular FormulaC48H90N2O3
Molecular Weight743.26 g/mol
Exact Mass742.70
IUPAC Name3-N,11-N-diethyl-3-N,11-N-di(pentadecyl)-2,7,12-trioxabicyclo[11.3.1]heptadeca-1(17),13,15-triene-3,11-diamine
SMILESCCCCCCCCCCCCCCCN(CC)C1CCCOCCCC(N(CC)CCCCCCCCCCCCCCC)Oc2cccc(c2)O1
InChIInChI=1S/C48H90N2O3/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-40-49(7-3)47-38-34-42-51-43-35-39-48(53-46-37-33-36-45(44-46)52-47)50(8-4)41-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h33,36-37,44,47-48H,5-32,34-35,38-43H2,1-4H3
InChIKeyQALCLARDSUSJOB-UHFFFAOYSA-N
XLogP14.51
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.26
LogP ≤ 514.51
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-diethyl-3-N,11-N-di(pentadecyl)-2,7,12-trioxabicyclo[11.3.1]heptadeca-1(17),13,15-triene-3,11-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-N,11-N-diethyl-3-N,11-N-di(pentadecyl)-2,7,12-trioxabicyclo[11.3.1]heptadeca-1(17),13,15-triene-3,11-diamine?
The IUPAC name of 3-N,11-N-diethyl-3-N,11-N-di(pentadecyl)-2,7,12-trioxabicyclo[11.3.1]heptadeca-1(17),13,15-triene-3,11-diamine (CID 139953202) is 3-N,11-N-diethyl-3-N,11-N-di(pentadecyl)-2,7,12-trioxabicyclo[11.3.1]heptadeca-1(17),13,15-triene-3,11-diamine.
What is the SMILES notation for 3-N,11-N-diethyl-3-N,11-N-di(pentadecyl)-2,7,12-trioxabicyclo[11.3.1]heptadeca-1(17),13,15-triene-3,11-diamine?
The canonical SMILES for 3-N,11-N-diethyl-3-N,11-N-di(pentadecyl)-2,7,12-trioxabicyclo[11.3.1]heptadeca-1(17),13,15-triene-3,11-diamine is CCCCCCCCCCCCCCCN(CC)C1CCCOCCCC(N(CC)CCCCCCCCCCCCCCC)Oc2cccc(c2)O1.
What is the InChIKey of 3-N,11-N-diethyl-3-N,11-N-di(pentadecyl)-2,7,12-trioxabicyclo[11.3.1]heptadeca-1(17),13,15-triene-3,11-diamine?
The InChIKey is QALCLARDSUSJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H90N2O3/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-40-49(7-3)47-38-34-42-51-43-35-39-48(53-46-37-33-36-45(44-46)52-47)50(8-4)41-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h33,36-37,44,47-48H,5-32,34-35,38-43H2,1-4H3.
What are the key properties of 3-N,11-N-diethyl-3-N,11-N-di(pentadecyl)-2,7,12-trioxabicyclo[11.3.1]heptadeca-1(17),13,15-triene-3,11-diamine?
3-N,11-N-diethyl-3-N,11-N-di(pentadecyl)-2,7,12-trioxabicyclo[11.3.1]heptadeca-1(17),13,15-triene-3,11-diamine has a molecular weight of 743.26 g/mol, XLogP of 14.51, 32 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,11-N-diethyl-3-N,11-N-di(pentadecyl)-2,7,12-trioxabicyclo[11.3.1]heptadeca-1(17),13,15-triene-3,11-diamine is sourced from PubChem (CID 139953202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).