2,5-bis[6-[ethyl(pyridin-3-ylmethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione

C34H50N6O2 — CID 23625038

IUPAC2,5-bis[6-[ethyl(pyridin-3-ylmethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione
SMILESCCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)Cc2cccnc2)=CC1=O)Cc1cccnc1
InChIInChI=1S/C34H50N6O2/c1-3-39(27-29-15-13-17-35-25-29)21-11-7-5-9-19-37-31-23-34(42)32(24-33(31)41)38-20-10-6-8-12-22-40(4-2)28-30-16-14-18-36-26-30/h13-18,23-26,37-38H,3-12,19-22,27-28H2,1-2H3
InChIKeyVKEXSSDEPPNXTH-UHFFFAOYSA-N
MW574.81 g/mol
LogP5.04
Rot. Bonds22

About 2,5-bis[6-[ethyl(pyridin-3-ylmethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione

2,5-bis[6-[ethyl(pyridin-3-ylmethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione (PubChem CID 23625038) has the molecular formula C34H50N6O2 and a molecular weight of 574.81 g/mol. Its IUPAC name is 2,5-bis[6-[ethyl(pyridin-3-ylmethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-bis[6-[ethyl(pyridin-3-ylmethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione
PubChem CID23625038
Molecular FormulaC34H50N6O2
Molecular Weight574.81 g/mol
Exact Mass574.40
IUPAC Name2,5-bis[6-[ethyl(pyridin-3-ylmethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione
SMILESCCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)Cc2cccnc2)=CC1=O)Cc1cccnc1
InChIInChI=1S/C34H50N6O2/c1-3-39(27-29-15-13-17-35-25-29)21-11-7-5-9-19-37-31-23-34(42)32(24-33(31)41)38-20-10-6-8-12-22-40(4-2)28-30-16-14-18-36-26-30/h13-18,23-26,37-38H,3-12,19-22,27-28H2,1-2H3
InChIKeyVKEXSSDEPPNXTH-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-3-ylmethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-bis[6-[ethyl(pyridin-3-ylmethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione (CID 23625038) is 2,5-bis[6-[ethyl(pyridin-3-ylmethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-bis[6-[ethyl(pyridin-3-ylmethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-bis[6-[ethyl(pyridin-3-ylmethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione is CCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)Cc2cccnc2)=CC1=O)Cc1cccnc1.
What is the InChIKey of 2,5-bis[6-[ethyl(pyridin-3-ylmethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is VKEXSSDEPPNXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N6O2/c1-3-39(27-29-15-13-17-35-25-29)21-11-7-5-9-19-37-31-23-34(42)32(24-33(31)41)38-20-10-6-8-12-22-40(4-2)28-30-16-14-18-36-26-30/h13-18,23-26,37-38H,3-12,19-22,27-28H2,1-2H3.
What are the key properties of 2,5-bis[6-[ethyl(pyridin-3-ylmethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione?
2,5-bis[6-[ethyl(pyridin-3-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-3-ylmethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 23625038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).