2,5-bis[6-[ethyl(pyridin-2-ylmethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione

C34H50N6O2 — CID 23626288

IUPAC2,5-bis[6-[ethyl(pyridin-2-ylmethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione
SMILESCCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)Cc2ccccn2)=CC1=O)Cc1ccccn1
InChIInChI=1S/C34H50N6O2/c1-3-39(27-29-17-9-13-19-35-29)23-15-7-5-11-21-37-31-25-34(42)32(26-33(31)41)38-22-12-6-8-16-24-40(4-2)28-30-18-10-14-20-36-30/h9-10,13-14,17-20,25-26,37-38H,3-8,11-12,15-16,21-24,27-28H2,1-2H3
InChIKeyZQZXUEWGYNOIRY-UHFFFAOYSA-N
MW574.81 g/mol
LogP5.04
Rot. Bonds22

About 2,5-bis[6-[ethyl(pyridin-2-ylmethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione

2,5-bis[6-[ethyl(pyridin-2-ylmethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione (PubChem CID 23626288) has the molecular formula C34H50N6O2 and a molecular weight of 574.81 g/mol. Its IUPAC name is 2,5-bis[6-[ethyl(pyridin-2-ylmethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-bis[6-[ethyl(pyridin-2-ylmethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione
PubChem CID23626288
Molecular FormulaC34H50N6O2
Molecular Weight574.81 g/mol
Exact Mass574.40
IUPAC Name2,5-bis[6-[ethyl(pyridin-2-ylmethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione
SMILESCCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)Cc2ccccn2)=CC1=O)Cc1ccccn1
InChIInChI=1S/C34H50N6O2/c1-3-39(27-29-17-9-13-19-35-29)23-15-7-5-11-21-37-31-25-34(42)32(26-33(31)41)38-22-12-6-8-16-24-40(4-2)28-30-18-10-14-20-36-30/h9-10,13-14,17-20,25-26,37-38H,3-8,11-12,15-16,21-24,27-28H2,1-2H3
InChIKeyZQZXUEWGYNOIRY-UHFFFAOYSA-N
XLogP5.04
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.81
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis[6-[ethyl(pyridin-2-ylmethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-bis[6-[ethyl(pyridin-2-ylmethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione (CID 23626288) is 2,5-bis[6-[ethyl(pyridin-2-ylmethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-bis[6-[ethyl(pyridin-2-ylmethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-bis[6-[ethyl(pyridin-2-ylmethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione is CCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)Cc2ccccn2)=CC1=O)Cc1ccccn1.
What is the InChIKey of 2,5-bis[6-[ethyl(pyridin-2-ylmethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is ZQZXUEWGYNOIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N6O2/c1-3-39(27-29-17-9-13-19-35-29)23-15-7-5-11-21-37-31-25-34(42)32(26-33(31)41)38-22-12-6-8-16-24-40(4-2)28-30-18-10-14-20-36-30/h9-10,13-14,17-20,25-26,37-38H,3-8,11-12,15-16,21-24,27-28H2,1-2H3.
What are the key properties of 2,5-bis[6-[ethyl(pyridin-2-ylmethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione?
2,5-bis[6-[ethyl(pyridin-2-ylmethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 574.81 g/mol, XLogP of 5.04, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[6-[ethyl(pyridin-2-ylmethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 23626288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).