2-N,6-N-dimethyl-2-N,6-N-dipentyl-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-2,6-diamine

C22H38N2O3 — CID 139956389

IUPAC2-N,6-N-dimethyl-2-N,6-N-dipentyl-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-2,6-diamine
SMILESCCCCCN(C)C1COCC(N(C)CCCCC)Oc2ccccc2O1
InChIInChI=1S/C22H38N2O3/c1-5-7-11-15-23(3)21-17-25-18-22(24(4)16-12-8-6-2)27-20-14-10-9-13-19(20)26-21/h9-10,13-14,21-22H,5-8,11-12,15-18H2,1-4H3
InChIKeyNLPFCYYZOQRMSY-UHFFFAOYSA-N
MW378.56 g/mol
LogP4.37
Rot. Bonds10

About 2-N,6-N-dimethyl-2-N,6-N-dipentyl-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-2,6-diamine

2-N,6-N-dimethyl-2-N,6-N-dipentyl-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-2,6-diamine (PubChem CID 139956389) has the molecular formula C22H38N2O3 and a molecular weight of 378.56 g/mol. Its IUPAC name is 2-N,6-N-dimethyl-2-N,6-N-dipentyl-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-2,6-diamine.

Molecular Properties

Compound Name2-N,6-N-dimethyl-2-N,6-N-dipentyl-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-2,6-diamine
PubChem CID139956389
Molecular FormulaC22H38N2O3
Molecular Weight378.56 g/mol
Exact Mass378.29
IUPAC Name2-N,6-N-dimethyl-2-N,6-N-dipentyl-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-2,6-diamine
SMILESCCCCCN(C)C1COCC(N(C)CCCCC)Oc2ccccc2O1
InChIInChI=1S/C22H38N2O3/c1-5-7-11-15-23(3)21-17-25-18-22(24(4)16-12-8-6-2)27-20-14-10-9-13-19(20)26-21/h9-10,13-14,21-22H,5-8,11-12,15-18H2,1-4H3
InChIKeyNLPFCYYZOQRMSY-UHFFFAOYSA-N
XLogP4.37
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.56
LogP ≤ 54.37
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

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,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
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,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
5-[2,3-dihydro-1,4-benzodioxin-3-yl(methyl)amino]-N-(4-methylphenyl)pentanamide
CID 54084023
3-N,7-N-diethyl-3-N,7-N-dimethyl-2,5,8-trioxabicyclo[7.3.1]trideca-1(13),9,11-triene-3,7-diamine
CID 139953620
4-[butyl(methyl)amino]oxolan-3-ol
CID 139506910
N-(3,4-dichlorophenyl)-5-[2,3-dihydro-1,4-benzodioxin-3-yl(methyl)amino]pentanamide
CID 19422081

Frequently Asked Questions

What is the IUPAC name of 2-N,6-N-dimethyl-2-N,6-N-dipentyl-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-2,6-diamine?
The IUPAC name of 2-N,6-N-dimethyl-2-N,6-N-dipentyl-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-2,6-diamine (CID 139956389) is 2-N,6-N-dimethyl-2-N,6-N-dipentyl-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-2,6-diamine.
What is the SMILES notation for 2-N,6-N-dimethyl-2-N,6-N-dipentyl-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-2,6-diamine?
The canonical SMILES for 2-N,6-N-dimethyl-2-N,6-N-dipentyl-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-2,6-diamine is CCCCCN(C)C1COCC(N(C)CCCCC)Oc2ccccc2O1.
What is the InChIKey of 2-N,6-N-dimethyl-2-N,6-N-dipentyl-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-2,6-diamine?
The InChIKey is NLPFCYYZOQRMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2O3/c1-5-7-11-15-23(3)21-17-25-18-22(24(4)16-12-8-6-2)27-20-14-10-9-13-19(20)26-21/h9-10,13-14,21-22H,5-8,11-12,15-18H2,1-4H3.
What are the key properties of 2-N,6-N-dimethyl-2-N,6-N-dipentyl-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-2,6-diamine?
2-N,6-N-dimethyl-2-N,6-N-dipentyl-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-2,6-diamine has a molecular weight of 378.56 g/mol, XLogP of 4.37, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,6-N-dimethyl-2-N,6-N-dipentyl-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-2,6-diamine is sourced from PubChem (CID 139956389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).