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

C44H82N2O3 — CID 139952405

IUPAC3-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
SMILESCCCCCCCCCCCCCCCCN(C)C1COCC(N(C)CCCCCCCCCCCCCCCC)Oc2ccc(cc2)O1
InChIInChI=1S/C44H82N2O3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-45(3)43-39-47-40-44(49-42-35-33-41(48-43)34-36-42)46(4)38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h33-36,43-44H,5-32,37-40H2,1-4H3
InChIKeyJCXMFNVUHSXMHP-UHFFFAOYSA-N
MW687.15 g/mol
LogP12.95
Rot. Bonds32

About 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

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 (PubChem CID 139952405) has the molecular formula C44H82N2O3 and a molecular weight of 687.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID139952405
Molecular FormulaC44H82N2O3
Molecular Weight687.15 g/mol
Exact Mass686.63
IUPAC Name3-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
SMILESCCCCCCCCCCCCCCCCN(C)C1COCC(N(C)CCCCCCCCCCCCCCCC)Oc2ccc(cc2)O1
InChIInChI=1S/C44H82N2O3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-45(3)43-39-47-40-44(49-42-35-33-41(48-43)34-36-42)46(4)38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h33-36,43-44H,5-32,37-40H2,1-4H3
InChIKeyJCXMFNVUHSXMHP-UHFFFAOYSA-N
XLogP12.95
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.15
LogP ≤ 512.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
2-N,6-N-dimethyl-2-N,6-N-dipentyl-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-2,6-diamine
CID 139956389
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
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
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,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
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
2-N,6-N-didecyl-2-N,6-N-diethyl-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-2,6-diamine
CID 139953221
3-N,9-N-dihexyl-3-N,9-N-dimethyl-2,6,10-trioxabicyclo[9.4.0]pentadeca-1(15),11,13-triene-3,9-diamine
CID 139953323
3-N,9-N-diethyl-3-N,9-N-dioctyl-2,6,10-trioxabicyclo[9.3.1]pentadeca-1(15),11,13-triene-3,9-diamine
CID 139952767

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCCCCCN(C)C1COCC(N(C)CCCCCCCCCCCCCCCC)Oc2ccc(cc2)O1.
What is the InChIKey of 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?
The InChIKey is JCXMFNVUHSXMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H82N2O3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-45(3)43-39-47-40-44(49-42-35-33-41(48-43)34-36-42)46(4)38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h33-36,43-44H,5-32,37-40H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 687.15 g/mol, XLogP of 12.95, 32 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139952405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).