2,5-bis[6-[(2-methoxyphenyl)methylamino]hexylamino]cyclohexa-2,5-diene-1,4-dione

C34H48N4O4 — CID 10348158

IUPAC2,5-bis[6-[(2-methoxyphenyl)methylamino]hexylamino]cyclohexa-2,5-diene-1,4-dione
SMILESCOc1ccccc1CNCCCCCCNC1=CC(=O)C(NCCCCCCNCc2ccccc2OC)=CC1=O
InChIInChI=1S/C34H48N4O4/c1-41-33-17-9-7-15-27(33)25-35-19-11-3-5-13-21-37-29-23-32(40)30(24-31(29)39)38-22-14-6-4-12-20-36-26-28-16-8-10-18-34(28)42-2/h7-10,15-18,23-24,35-38H,3-6,11-14,19-22,25-26H2,1-2H3
InChIKeyWGCPPVBZEQSYPG-UHFFFAOYSA-N
MW576.78 g/mol
LogP4.80
Rot. Bonds22

About 2,5-bis[6-[(2-methoxyphenyl)methylamino]hexylamino]cyclohexa-2,5-diene-1,4-dione

2,5-bis[6-[(2-methoxyphenyl)methylamino]hexylamino]cyclohexa-2,5-diene-1,4-dione (PubChem CID 10348158) has the molecular formula C34H48N4O4 and a molecular weight of 576.78 g/mol. Its IUPAC name is 2,5-bis[6-[(2-methoxyphenyl)methylamino]hexylamino]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-bis[6-[(2-methoxyphenyl)methylamino]hexylamino]cyclohexa-2,5-diene-1,4-dione
PubChem CID10348158
Molecular FormulaC34H48N4O4
Molecular Weight576.78 g/mol
Exact Mass576.37
IUPAC Name2,5-bis[6-[(2-methoxyphenyl)methylamino]hexylamino]cyclohexa-2,5-diene-1,4-dione
SMILESCOc1ccccc1CNCCCCCCNC1=CC(=O)C(NCCCCCCNCc2ccccc2OC)=CC1=O
InChIInChI=1S/C34H48N4O4/c1-41-33-17-9-7-15-27(33)25-35-19-11-3-5-13-21-37-29-23-32(40)30(24-31(29)39)38-22-14-6-4-12-20-36-26-28-16-8-10-18-34(28)42-2/h7-10,15-18,23-24,35-38H,3-6,11-14,19-22,25-26H2,1-2H3
InChIKeyWGCPPVBZEQSYPG-UHFFFAOYSA-N
XLogP4.80
TPSA100.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.78
LogP ≤ 54.80
H-Bond Donors ≤ 54
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-[(2-methoxyphenyl)methylamino]hexylamino]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-bis[6-[(2-methoxyphenyl)methylamino]hexylamino]cyclohexa-2,5-diene-1,4-dione (CID 10348158) is 2,5-bis[6-[(2-methoxyphenyl)methylamino]hexylamino]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-bis[6-[(2-methoxyphenyl)methylamino]hexylamino]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-bis[6-[(2-methoxyphenyl)methylamino]hexylamino]cyclohexa-2,5-diene-1,4-dione is COc1ccccc1CNCCCCCCNC1=CC(=O)C(NCCCCCCNCc2ccccc2OC)=CC1=O.
What is the InChIKey of 2,5-bis[6-[(2-methoxyphenyl)methylamino]hexylamino]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is WGCPPVBZEQSYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N4O4/c1-41-33-17-9-7-15-27(33)25-35-19-11-3-5-13-21-37-29-23-32(40)30(24-31(29)39)38-22-14-6-4-12-20-36-26-28-16-8-10-18-34(28)42-2/h7-10,15-18,23-24,35-38H,3-6,11-14,19-22,25-26H2,1-2H3.
What are the key properties of 2,5-bis[6-[(2-methoxyphenyl)methylamino]hexylamino]cyclohexa-2,5-diene-1,4-dione?
2,5-bis[6-[(2-methoxyphenyl)methylamino]hexylamino]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 576.78 g/mol, XLogP of 4.80, 22 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[6-[(2-methoxyphenyl)methylamino]hexylamino]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10348158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).