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

C32H58N2O3 — CID 139952563

IUPAC2-N,4-N-didecyl-2-N,4-N-diethyl-1,3,5-benzotrioxepine-2,4-diamine
SMILESCCCCCCCCCCN(CC)C1Oc2ccccc2OC(N(CC)CCCCCCCCCC)O1
InChIInChI=1S/C32H58N2O3/c1-5-9-11-13-15-17-19-23-27-33(7-3)31-35-29-25-21-22-26-30(29)36-32(37-31)34(8-4)28-24-20-18-16-14-12-10-6-2/h21-22,25-26,31-32H,5-20,23-24,27-28H2,1-4H3
InChIKeyKDVNMVRUIKHLMW-UHFFFAOYSA-N
MW518.83 g/mol
LogP8.97
Rot. Bonds22

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

2-N,4-N-didecyl-2-N,4-N-diethyl-1,3,5-benzotrioxepine-2,4-diamine (PubChem CID 139952563) has the molecular formula C32H58N2O3 and a molecular weight of 518.83 g/mol. Its IUPAC name is 2-N,4-N-didecyl-2-N,4-N-diethyl-1,3,5-benzotrioxepine-2,4-diamine.

Molecular Properties

Compound Name2-N,4-N-didecyl-2-N,4-N-diethyl-1,3,5-benzotrioxepine-2,4-diamine
PubChem CID139952563
Molecular FormulaC32H58N2O3
Molecular Weight518.83 g/mol
Exact Mass518.44
IUPAC Name2-N,4-N-didecyl-2-N,4-N-diethyl-1,3,5-benzotrioxepine-2,4-diamine
SMILESCCCCCCCCCCN(CC)C1Oc2ccccc2OC(N(CC)CCCCCCCCCC)O1
InChIInChI=1S/C32H58N2O3/c1-5-9-11-13-15-17-19-23-27-33(7-3)31-35-29-25-21-22-26-30(29)36-32(37-31)34(8-4)28-24-20-18-16-14-12-10-6-2/h21-22,25-26,31-32H,5-20,23-24,27-28H2,1-4H3
InChIKeyKDVNMVRUIKHLMW-UHFFFAOYSA-N
XLogP8.97
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.83
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
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,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
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
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
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,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
N,N-dimethyl-1,3-benzodioxol-2-amine
CID 4271632
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
N-butyl-N-ethyl-2,3-dihydro-1-benzofuran-3-amine
CID 90805957

Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-didecyl-2-N,4-N-diethyl-1,3,5-benzotrioxepine-2,4-diamine?
The IUPAC name of 2-N,4-N-didecyl-2-N,4-N-diethyl-1,3,5-benzotrioxepine-2,4-diamine (CID 139952563) is 2-N,4-N-didecyl-2-N,4-N-diethyl-1,3,5-benzotrioxepine-2,4-diamine.
What is the SMILES notation for 2-N,4-N-didecyl-2-N,4-N-diethyl-1,3,5-benzotrioxepine-2,4-diamine?
The canonical SMILES for 2-N,4-N-didecyl-2-N,4-N-diethyl-1,3,5-benzotrioxepine-2,4-diamine is CCCCCCCCCCN(CC)C1Oc2ccccc2OC(N(CC)CCCCCCCCCC)O1.
What is the InChIKey of 2-N,4-N-didecyl-2-N,4-N-diethyl-1,3,5-benzotrioxepine-2,4-diamine?
The InChIKey is KDVNMVRUIKHLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58N2O3/c1-5-9-11-13-15-17-19-23-27-33(7-3)31-35-29-25-21-22-26-30(29)36-32(37-31)34(8-4)28-24-20-18-16-14-12-10-6-2/h21-22,25-26,31-32H,5-20,23-24,27-28H2,1-4H3.
What are the key properties of 2-N,4-N-didecyl-2-N,4-N-diethyl-1,3,5-benzotrioxepine-2,4-diamine?
2-N,4-N-didecyl-2-N,4-N-diethyl-1,3,5-benzotrioxepine-2,4-diamine has a molecular weight of 518.83 g/mol, XLogP of 8.97, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-didecyl-2-N,4-N-diethyl-1,3,5-benzotrioxepine-2,4-diamine is sourced from PubChem (CID 139952563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).