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

C40H74N2O3 — CID 139953563

IUPAC3-N,5-N-dimethyl-3-N,5-N-di(pentadecyl)-2,4,6-trioxabicyclo[5.2.2]undeca-1(9),7,10-triene-3,5-diamine
SMILESCCCCCCCCCCCCCCCN(C)C1Oc2ccc(cc2)OC(N(C)CCCCCCCCCCCCCCC)O1
InChIInChI=1S/C40H74N2O3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-35-41(3)39-43-37-31-33-38(34-32-37)44-40(45-39)42(4)36-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h31-34,39-40H,5-30,35-36H2,1-4H3
InChIKeyMWJMOZIPEOXXDI-UHFFFAOYSA-N
MW631.04 g/mol
LogP12.09
Rot. Bonds30

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

3-N,5-N-dimethyl-3-N,5-N-di(pentadecyl)-2,4,6-trioxabicyclo[5.2.2]undeca-1(9),7,10-triene-3,5-diamine (PubChem CID 139953563) has the molecular formula C40H74N2O3 and a molecular weight of 631.04 g/mol. Its IUPAC name is 3-N,5-N-dimethyl-3-N,5-N-di(pentadecyl)-2,4,6-trioxabicyclo[5.2.2]undeca-1(9),7,10-triene-3,5-diamine.

Molecular Properties

Compound Name3-N,5-N-dimethyl-3-N,5-N-di(pentadecyl)-2,4,6-trioxabicyclo[5.2.2]undeca-1(9),7,10-triene-3,5-diamine
PubChem CID139953563
Molecular FormulaC40H74N2O3
Molecular Weight631.04 g/mol
Exact Mass630.57
IUPAC Name3-N,5-N-dimethyl-3-N,5-N-di(pentadecyl)-2,4,6-trioxabicyclo[5.2.2]undeca-1(9),7,10-triene-3,5-diamine
SMILESCCCCCCCCCCCCCCCN(C)C1Oc2ccc(cc2)OC(N(C)CCCCCCCCCCCCCCC)O1
InChIInChI=1S/C40H74N2O3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-35-41(3)39-43-37-31-33-38(34-32-37)44-40(45-39)42(4)36-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h31-34,39-40H,5-30,35-36H2,1-4H3
InChIKeyMWJMOZIPEOXXDI-UHFFFAOYSA-N
XLogP12.09
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.04
LogP ≤ 512.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-N,5-N-dimethyl-3-N,5-N-di(pentadecyl)-2,4,6-trioxabicyclo[5.2.2]undeca-1(9),7,10-triene-3,5-diamine with MolForge

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Related Compounds

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
3-N,7-N-dihexadecyl-3-N,7-N-dimethyl-2,5,8-trioxabicyclo[7.2.2]trideca-1(11),9,12-triene-3,7-diamine
CID 139952405
3-N,7-N-dihexyl-3-N,7-N-dimethyl-2,5,8-trioxabicyclo[7.2.2]trideca-1(11),9,12-triene-3,7-diamine
CID 139953422
3-N,7-N-dimethyl-3-N,7-N-di(undecyl)-2,5,8-trioxabicyclo[7.2.2]trideca-1(11),9,12-triene-3,7-diamine
CID 139952601
3-N,5-N-diethyl-3-N,5-N-di(nonyl)-2,4,6-trioxabicyclo[5.3.1]undeca-1(11),7,9-triene-3,5-diamine
CID 139952475
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
2-N,4-N-didecyl-2-N,4-N-diethyl-1,3,5-benzotrioxepine-2,4-diamine
CID 139952563
3-N,9-N-diethyl-3-N,9-N-dihexyl-2,6,10-trioxabicyclo[9.2.2]pentadeca-1(13),11,14-triene-3,9-diamine
CID 139952781
2-N,6-N-dimethyl-2-N,6-N-di(nonyl)-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-2,6-diamine
CID 139953037
N,N-dimethyloctan-1-amine
CID 161279104
N,N-dimethylnonadecan-1-amine
CID 546994
3-N,11-N-diethyl-3-N,11-N-di(pentadecyl)-2,7,12-trioxabicyclo[11.2.2]heptadeca-1(15),13,16-triene-3,11-diamine
CID 139952573

Frequently Asked Questions

What is the IUPAC name of 3-N,5-N-dimethyl-3-N,5-N-di(pentadecyl)-2,4,6-trioxabicyclo[5.2.2]undeca-1(9),7,10-triene-3,5-diamine?
The IUPAC name of 3-N,5-N-dimethyl-3-N,5-N-di(pentadecyl)-2,4,6-trioxabicyclo[5.2.2]undeca-1(9),7,10-triene-3,5-diamine (CID 139953563) is 3-N,5-N-dimethyl-3-N,5-N-di(pentadecyl)-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-dimethyl-3-N,5-N-di(pentadecyl)-2,4,6-trioxabicyclo[5.2.2]undeca-1(9),7,10-triene-3,5-diamine?
The canonical SMILES for 3-N,5-N-dimethyl-3-N,5-N-di(pentadecyl)-2,4,6-trioxabicyclo[5.2.2]undeca-1(9),7,10-triene-3,5-diamine is CCCCCCCCCCCCCCCN(C)C1Oc2ccc(cc2)OC(N(C)CCCCCCCCCCCCCCC)O1.
What is the InChIKey of 3-N,5-N-dimethyl-3-N,5-N-di(pentadecyl)-2,4,6-trioxabicyclo[5.2.2]undeca-1(9),7,10-triene-3,5-diamine?
The InChIKey is MWJMOZIPEOXXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H74N2O3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-35-41(3)39-43-37-31-33-38(34-32-37)44-40(45-39)42(4)36-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h31-34,39-40H,5-30,35-36H2,1-4H3.
What are the key properties of 3-N,5-N-dimethyl-3-N,5-N-di(pentadecyl)-2,4,6-trioxabicyclo[5.2.2]undeca-1(9),7,10-triene-3,5-diamine?
3-N,5-N-dimethyl-3-N,5-N-di(pentadecyl)-2,4,6-trioxabicyclo[5.2.2]undeca-1(9),7,10-triene-3,5-diamine has a molecular weight of 631.04 g/mol, XLogP of 12.09, 30 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,5-N-dimethyl-3-N,5-N-di(pentadecyl)-2,4,6-trioxabicyclo[5.2.2]undeca-1(9),7,10-triene-3,5-diamine is sourced from PubChem (CID 139953563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).