2-N,6-N-didecyl-2-N,6-N-diethyl-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-2,6-diamine

C34H62N2O3 — CID 139953221

IUPAC2-N,6-N-didecyl-2-N,6-N-diethyl-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-2,6-diamine
SMILESCCCCCCCCCCN(CC)C1COCC(N(CC)CCCCCCCCCC)Oc2ccccc2O1
InChIInChI=1S/C34H62N2O3/c1-5-9-11-13-15-17-19-23-27-35(7-3)33-29-37-30-34(39-32-26-22-21-25-31(32)38-33)36(8-4)28-24-20-18-16-14-12-10-6-2/h21-22,25-26,33-34H,5-20,23-24,27-30H2,1-4H3
InChIKeyMJLZZEOSUKGSIL-UHFFFAOYSA-N
MW546.88 g/mol
LogP9.05
Rot. Bonds22

About 2-N,6-N-didecyl-2-N,6-N-diethyl-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-2,6-diamine

2-N,6-N-didecyl-2-N,6-N-diethyl-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-2,6-diamine (PubChem CID 139953221) has the molecular formula C34H62N2O3 and a molecular weight of 546.88 g/mol. Its IUPAC name is 2-N,6-N-didecyl-2-N,6-N-diethyl-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-2,6-diamine.

Molecular Properties

Compound Name2-N,6-N-didecyl-2-N,6-N-diethyl-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-2,6-diamine
PubChem CID139953221
Molecular FormulaC34H62N2O3
Molecular Weight546.88 g/mol
Exact Mass546.48
IUPAC Name2-N,6-N-didecyl-2-N,6-N-diethyl-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-2,6-diamine
SMILESCCCCCCCCCCN(CC)C1COCC(N(CC)CCCCCCCCCC)Oc2ccccc2O1
InChIInChI=1S/C34H62N2O3/c1-5-9-11-13-15-17-19-23-27-35(7-3)33-29-37-30-34(39-32-26-22-21-25-31(32)38-33)36(8-4)28-24-20-18-16-14-12-10-6-2/h21-22,25-26,33-34H,5-20,23-24,27-30H2,1-4H3
InChIKeyMJLZZEOSUKGSIL-UHFFFAOYSA-N
XLogP9.05
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.88
LogP ≤ 59.05
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-didecyl-2-N,6-N-diethyl-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-2,6-diamine?
The IUPAC name of 2-N,6-N-didecyl-2-N,6-N-diethyl-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-2,6-diamine (CID 139953221) is 2-N,6-N-didecyl-2-N,6-N-diethyl-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-2,6-diamine.
What is the SMILES notation for 2-N,6-N-didecyl-2-N,6-N-diethyl-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-2,6-diamine?
The canonical SMILES for 2-N,6-N-didecyl-2-N,6-N-diethyl-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-2,6-diamine is CCCCCCCCCCN(CC)C1COCC(N(CC)CCCCCCCCCC)Oc2ccccc2O1.
What is the InChIKey of 2-N,6-N-didecyl-2-N,6-N-diethyl-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-2,6-diamine?
The InChIKey is MJLZZEOSUKGSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H62N2O3/c1-5-9-11-13-15-17-19-23-27-35(7-3)33-29-37-30-34(39-32-26-22-21-25-31(32)38-33)36(8-4)28-24-20-18-16-14-12-10-6-2/h21-22,25-26,33-34H,5-20,23-24,27-30H2,1-4H3.
What are the key properties of 2-N,6-N-didecyl-2-N,6-N-diethyl-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-2,6-diamine?
2-N,6-N-didecyl-2-N,6-N-diethyl-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-2,6-diamine has a molecular weight of 546.88 g/mol, XLogP of 9.05, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,6-N-didecyl-2-N,6-N-diethyl-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-2,6-diamine is sourced from PubChem (CID 139953221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).