3-N,9-N-didodecyl-3-N,9-N-diethyl-2,6,10-trioxabicyclo[9.3.1]pentadeca-1(15),11,13-triene-3,9-diamine

C40H74N2O3 — CID 139953538

IUPAC3-N,9-N-didodecyl-3-N,9-N-diethyl-2,6,10-trioxabicyclo[9.3.1]pentadeca-1(15),11,13-triene-3,9-diamine
SMILESCCCCCCCCCCCCN(CC)C1CCOCCC(N(CC)CCCCCCCCCCCC)Oc2cccc(c2)O1
InChIInChI=1S/C40H74N2O3/c1-5-9-11-13-15-17-19-21-23-25-32-41(7-3)39-30-34-43-35-31-40(45-38-29-27-28-37(36-38)44-39)42(8-4)33-26-24-22-20-18-16-14-12-10-6-2/h27-29,36,39-40H,5-26,30-35H2,1-4H3
InChIKeyQXRYQBHCHPWIHP-UHFFFAOYSA-N
MW631.04 g/mol
LogP11.39
Rot. Bonds26

About 3-N,9-N-didodecyl-3-N,9-N-diethyl-2,6,10-trioxabicyclo[9.3.1]pentadeca-1(15),11,13-triene-3,9-diamine

3-N,9-N-didodecyl-3-N,9-N-diethyl-2,6,10-trioxabicyclo[9.3.1]pentadeca-1(15),11,13-triene-3,9-diamine (PubChem CID 139953538) has the molecular formula C40H74N2O3 and a molecular weight of 631.04 g/mol. Its IUPAC name is 3-N,9-N-didodecyl-3-N,9-N-diethyl-2,6,10-trioxabicyclo[9.3.1]pentadeca-1(15),11,13-triene-3,9-diamine.

Molecular Properties

Compound Name3-N,9-N-didodecyl-3-N,9-N-diethyl-2,6,10-trioxabicyclo[9.3.1]pentadeca-1(15),11,13-triene-3,9-diamine
PubChem CID139953538
Molecular FormulaC40H74N2O3
Molecular Weight631.04 g/mol
Exact Mass630.57
IUPAC Name3-N,9-N-didodecyl-3-N,9-N-diethyl-2,6,10-trioxabicyclo[9.3.1]pentadeca-1(15),11,13-triene-3,9-diamine
SMILESCCCCCCCCCCCCN(CC)C1CCOCCC(N(CC)CCCCCCCCCCCC)Oc2cccc(c2)O1
InChIInChI=1S/C40H74N2O3/c1-5-9-11-13-15-17-19-21-23-25-32-41(7-3)39-30-34-43-35-31-40(45-38-29-27-28-37(36-38)44-39)42(8-4)33-26-24-22-20-18-16-14-12-10-6-2/h27-29,36,39-40H,5-26,30-35H2,1-4H3
InChIKeyQXRYQBHCHPWIHP-UHFFFAOYSA-N
XLogP11.39
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.04
LogP ≤ 511.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-N,9-N-didodecyl-3-N,9-N-diethyl-2,6,10-trioxabicyclo[9.3.1]pentadeca-1(15),11,13-triene-3,9-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-N,9-N-didodecyl-3-N,9-N-diethyl-2,6,10-trioxabicyclo[9.3.1]pentadeca-1(15),11,13-triene-3,9-diamine?
The IUPAC name of 3-N,9-N-didodecyl-3-N,9-N-diethyl-2,6,10-trioxabicyclo[9.3.1]pentadeca-1(15),11,13-triene-3,9-diamine (CID 139953538) is 3-N,9-N-didodecyl-3-N,9-N-diethyl-2,6,10-trioxabicyclo[9.3.1]pentadeca-1(15),11,13-triene-3,9-diamine.
What is the SMILES notation for 3-N,9-N-didodecyl-3-N,9-N-diethyl-2,6,10-trioxabicyclo[9.3.1]pentadeca-1(15),11,13-triene-3,9-diamine?
The canonical SMILES for 3-N,9-N-didodecyl-3-N,9-N-diethyl-2,6,10-trioxabicyclo[9.3.1]pentadeca-1(15),11,13-triene-3,9-diamine is CCCCCCCCCCCCN(CC)C1CCOCCC(N(CC)CCCCCCCCCCCC)Oc2cccc(c2)O1.
What is the InChIKey of 3-N,9-N-didodecyl-3-N,9-N-diethyl-2,6,10-trioxabicyclo[9.3.1]pentadeca-1(15),11,13-triene-3,9-diamine?
The InChIKey is QXRYQBHCHPWIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H74N2O3/c1-5-9-11-13-15-17-19-21-23-25-32-41(7-3)39-30-34-43-35-31-40(45-38-29-27-28-37(36-38)44-39)42(8-4)33-26-24-22-20-18-16-14-12-10-6-2/h27-29,36,39-40H,5-26,30-35H2,1-4H3.
What are the key properties of 3-N,9-N-didodecyl-3-N,9-N-diethyl-2,6,10-trioxabicyclo[9.3.1]pentadeca-1(15),11,13-triene-3,9-diamine?
3-N,9-N-didodecyl-3-N,9-N-diethyl-2,6,10-trioxabicyclo[9.3.1]pentadeca-1(15),11,13-triene-3,9-diamine has a molecular weight of 631.04 g/mol, XLogP of 11.39, 26 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,9-N-didodecyl-3-N,9-N-diethyl-2,6,10-trioxabicyclo[9.3.1]pentadeca-1(15),11,13-triene-3,9-diamine is sourced from PubChem (CID 139953538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).