2-N,6-N-dimethyl-2-N,6-N-di(nonyl)-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-2,6-diamine

C30H54N2O3 — CID 139953037

IUPAC2-N,6-N-dimethyl-2-N,6-N-di(nonyl)-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-2,6-diamine
SMILESCCCCCCCCCN(C)C1COCC(N(C)CCCCCCCCC)Oc2ccccc2O1
InChIInChI=1S/C30H54N2O3/c1-5-7-9-11-13-15-19-23-31(3)29-25-33-26-30(35-28-22-18-17-21-27(28)34-29)32(4)24-20-16-14-12-10-8-6-2/h17-18,21-22,29-30H,5-16,19-20,23-26H2,1-4H3
InChIKeyKDKMRXISADULLW-UHFFFAOYSA-N
MW490.77 g/mol
LogP7.49
Rot. Bonds18

About 2-N,6-N-dimethyl-2-N,6-N-di(nonyl)-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-2,6-diamine

2-N,6-N-dimethyl-2-N,6-N-di(nonyl)-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-2,6-diamine (PubChem CID 139953037) has the molecular formula C30H54N2O3 and a molecular weight of 490.77 g/mol. Its IUPAC name is 2-N,6-N-dimethyl-2-N,6-N-di(nonyl)-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-2,6-diamine.

Molecular Properties

Compound Name2-N,6-N-dimethyl-2-N,6-N-di(nonyl)-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-2,6-diamine
PubChem CID139953037
Molecular FormulaC30H54N2O3
Molecular Weight490.77 g/mol
Exact Mass490.41
IUPAC Name2-N,6-N-dimethyl-2-N,6-N-di(nonyl)-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-2,6-diamine
SMILESCCCCCCCCCN(C)C1COCC(N(C)CCCCCCCCC)Oc2ccccc2O1
InChIInChI=1S/C30H54N2O3/c1-5-7-9-11-13-15-19-23-31(3)29-25-33-26-30(35-28-22-18-17-21-27(28)34-29)32(4)24-20-16-14-12-10-8-6-2/h17-18,21-22,29-30H,5-16,19-20,23-26H2,1-4H3
InChIKeyKDKMRXISADULLW-UHFFFAOYSA-N
XLogP7.49
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.77
LogP ≤ 57.49
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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Frequently Asked Questions

What is the IUPAC name of 2-N,6-N-dimethyl-2-N,6-N-di(nonyl)-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-di(nonyl)-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-2,6-diamine (CID 139953037) is 2-N,6-N-dimethyl-2-N,6-N-di(nonyl)-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-di(nonyl)-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-di(nonyl)-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-2,6-diamine is CCCCCCCCCN(C)C1COCC(N(C)CCCCCCCCC)Oc2ccccc2O1.
What is the InChIKey of 2-N,6-N-dimethyl-2-N,6-N-di(nonyl)-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-2,6-diamine?
The InChIKey is KDKMRXISADULLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54N2O3/c1-5-7-9-11-13-15-19-23-31(3)29-25-33-26-30(35-28-22-18-17-21-27(28)34-29)32(4)24-20-16-14-12-10-8-6-2/h17-18,21-22,29-30H,5-16,19-20,23-26H2,1-4H3.
What are the key properties of 2-N,6-N-dimethyl-2-N,6-N-di(nonyl)-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-2,6-diamine?
2-N,6-N-dimethyl-2-N,6-N-di(nonyl)-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-2,6-diamine has a molecular weight of 490.77 g/mol, XLogP of 7.49, 18 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-di(nonyl)-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-2,6-diamine is sourced from PubChem (CID 139953037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).