2,5-bis[7-[ethyl-[(2-methoxyphenyl)methyl]amino]heptylamino]cyclohexa-2,5-diene-1,4-dione

C40H60N4O4 — CID 10439351

IUPAC2,5-bis[7-[ethyl-[(2-methoxyphenyl)methyl]amino]heptylamino]cyclohexa-2,5-diene-1,4-dione
SMILESCCN(CCCCCCCNC1=CC(=O)C(NCCCCCCCN(CC)Cc2ccccc2OC)=CC1=O)Cc1ccccc1OC
InChIInChI=1S/C40H60N4O4/c1-5-43(31-33-21-13-15-23-39(33)47-3)27-19-11-7-9-17-25-41-35-29-38(46)36(30-37(35)45)42-26-18-10-8-12-20-28-44(6-2)32-34-22-14-16-24-40(34)48-4/h13-16,21-24,29-30,41-42H,5-12,17-20,25-28,31-32H2,1-4H3
InChIKeyYEHMYNHJNYGLSL-UHFFFAOYSA-N
MW660.94 g/mol
LogP7.05
Rot. Bonds26

About 2,5-bis[7-[ethyl-[(2-methoxyphenyl)methyl]amino]heptylamino]cyclohexa-2,5-diene-1,4-dione

2,5-bis[7-[ethyl-[(2-methoxyphenyl)methyl]amino]heptylamino]cyclohexa-2,5-diene-1,4-dione (PubChem CID 10439351) has the molecular formula C40H60N4O4 and a molecular weight of 660.94 g/mol. Its IUPAC name is 2,5-bis[7-[ethyl-[(2-methoxyphenyl)methyl]amino]heptylamino]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-bis[7-[ethyl-[(2-methoxyphenyl)methyl]amino]heptylamino]cyclohexa-2,5-diene-1,4-dione
PubChem CID10439351
Molecular FormulaC40H60N4O4
Molecular Weight660.94 g/mol
Exact Mass660.46
IUPAC Name2,5-bis[7-[ethyl-[(2-methoxyphenyl)methyl]amino]heptylamino]cyclohexa-2,5-diene-1,4-dione
SMILESCCN(CCCCCCCNC1=CC(=O)C(NCCCCCCCN(CC)Cc2ccccc2OC)=CC1=O)Cc1ccccc1OC
InChIInChI=1S/C40H60N4O4/c1-5-43(31-33-21-13-15-23-39(33)47-3)27-19-11-7-9-17-25-41-35-29-38(46)36(30-37(35)45)42-26-18-10-8-12-20-28-44(6-2)32-34-22-14-16-24-40(34)48-4/h13-16,21-24,29-30,41-42H,5-12,17-20,25-28,31-32H2,1-4H3
InChIKeyYEHMYNHJNYGLSL-UHFFFAOYSA-N
XLogP7.05
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.94
LogP ≤ 57.05
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[7-[ethyl-[(2-methoxyphenyl)methyl]amino]heptylamino]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-bis[7-[ethyl-[(2-methoxyphenyl)methyl]amino]heptylamino]cyclohexa-2,5-diene-1,4-dione (CID 10439351) is 2,5-bis[7-[ethyl-[(2-methoxyphenyl)methyl]amino]heptylamino]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-bis[7-[ethyl-[(2-methoxyphenyl)methyl]amino]heptylamino]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-bis[7-[ethyl-[(2-methoxyphenyl)methyl]amino]heptylamino]cyclohexa-2,5-diene-1,4-dione is CCN(CCCCCCCNC1=CC(=O)C(NCCCCCCCN(CC)Cc2ccccc2OC)=CC1=O)Cc1ccccc1OC.
What is the InChIKey of 2,5-bis[7-[ethyl-[(2-methoxyphenyl)methyl]amino]heptylamino]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is YEHMYNHJNYGLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H60N4O4/c1-5-43(31-33-21-13-15-23-39(33)47-3)27-19-11-7-9-17-25-41-35-29-38(46)36(30-37(35)45)42-26-18-10-8-12-20-28-44(6-2)32-34-22-14-16-24-40(34)48-4/h13-16,21-24,29-30,41-42H,5-12,17-20,25-28,31-32H2,1-4H3.
What are the key properties of 2,5-bis[7-[ethyl-[(2-methoxyphenyl)methyl]amino]heptylamino]cyclohexa-2,5-diene-1,4-dione?
2,5-bis[7-[ethyl-[(2-methoxyphenyl)methyl]amino]heptylamino]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 660.94 g/mol, XLogP of 7.05, 26 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[7-[ethyl-[(2-methoxyphenyl)methyl]amino]heptylamino]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10439351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).