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

C26H46N2O3 — CID 139953323

IUPAC3-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
SMILESCCCCCCN(C)C1CCOCCC(N(C)CCCCCC)Oc2ccccc2O1
InChIInChI=1S/C26H46N2O3/c1-5-7-9-13-19-27(3)25-17-21-29-22-18-26(28(4)20-14-10-8-6-2)31-24-16-12-11-15-23(24)30-25/h11-12,15-16,25-26H,5-10,13-14,17-22H2,1-4H3
InChIKeyIBXAWKOCUZWLIG-UHFFFAOYSA-N
MW434.67 g/mol
LogP5.93
Rot. Bonds12

About 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

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 (PubChem CID 139953323) has the molecular formula C26H46N2O3 and a molecular weight of 434.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID139953323
Molecular FormulaC26H46N2O3
Molecular Weight434.67 g/mol
Exact Mass434.35
IUPAC Name3-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
SMILESCCCCCCN(C)C1CCOCCC(N(C)CCCCCC)Oc2ccccc2O1
InChIInChI=1S/C26H46N2O3/c1-5-7-9-13-19-27(3)25-17-21-29-22-18-26(28(4)20-14-10-8-6-2)31-24-16-12-11-15-23(24)30-25/h11-12,15-16,25-26H,5-10,13-14,17-22H2,1-4H3
InChIKeyIBXAWKOCUZWLIG-UHFFFAOYSA-N
XLogP5.93
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.67
LogP ≤ 55.93
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-dihexyl-3-N,9-N-dimethyl-2,6,10-trioxabicyclo[9.4.0]pentadeca-1(15),11,13-triene-3,9-diamine with MolForge

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Related Compounds

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
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-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,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
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
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-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,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,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,4-N-didecyl-2-N,4-N-diethyl-1,3,5-benzotrioxepine-2,4-diamine
CID 139952563

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCN(C)C1CCOCCC(N(C)CCCCCC)Oc2ccccc2O1.
What is the InChIKey of 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?
The InChIKey is IBXAWKOCUZWLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N2O3/c1-5-7-9-13-19-27(3)25-17-21-29-22-18-26(28(4)20-14-10-8-6-2)31-24-16-12-11-15-23(24)30-25/h11-12,15-16,25-26H,5-10,13-14,17-22H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 434.67 g/mol, XLogP of 5.93, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139953323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).