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

C36H52N4O4 — CID 10100190

IUPAC2,5-bis[6-[(2-methoxyphenyl)methyl-methylamino]hexylamino]cyclohexa-2,5-diene-1,4-dione
SMILESCOc1ccccc1CN(C)CCCCCCNC1=CC(=O)C(NCCCCCCN(C)Cc2ccccc2OC)=CC1=O
InChIInChI=1S/C36H52N4O4/c1-39(27-29-17-9-11-19-35(29)43-3)23-15-7-5-13-21-37-31-25-34(42)32(26-33(31)41)38-22-14-6-8-16-24-40(2)28-30-18-10-12-20-36(30)44-4/h9-12,17-20,25-26,37-38H,5-8,13-16,21-24,27-28H2,1-4H3
InChIKeyMMZMCKHUJWUWHI-UHFFFAOYSA-N
MW604.84 g/mol
LogP5.49
Rot. Bonds22

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

2,5-bis[6-[(2-methoxyphenyl)methyl-methylamino]hexylamino]cyclohexa-2,5-diene-1,4-dione (PubChem CID 10100190) has the molecular formula C36H52N4O4 and a molecular weight of 604.84 g/mol. Its IUPAC name is 2,5-bis[6-[(2-methoxyphenyl)methyl-methylamino]hexylamino]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-bis[6-[(2-methoxyphenyl)methyl-methylamino]hexylamino]cyclohexa-2,5-diene-1,4-dione
PubChem CID10100190
Molecular FormulaC36H52N4O4
Molecular Weight604.84 g/mol
Exact Mass604.40
IUPAC Name2,5-bis[6-[(2-methoxyphenyl)methyl-methylamino]hexylamino]cyclohexa-2,5-diene-1,4-dione
SMILESCOc1ccccc1CN(C)CCCCCCNC1=CC(=O)C(NCCCCCCN(C)Cc2ccccc2OC)=CC1=O
InChIInChI=1S/C36H52N4O4/c1-39(27-29-17-9-11-19-35(29)43-3)23-15-7-5-13-21-37-31-25-34(42)32(26-33(31)41)38-22-14-6-8-16-24-40(2)28-30-18-10-12-20-36(30)44-4/h9-12,17-20,25-26,37-38H,5-8,13-16,21-24,27-28H2,1-4H3
InChIKeyMMZMCKHUJWUWHI-UHFFFAOYSA-N
XLogP5.49
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.84
LogP ≤ 55.49
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-[(2-methoxyphenyl)methyl-methylamino]hexylamino]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-bis[6-[(2-methoxyphenyl)methyl-methylamino]hexylamino]cyclohexa-2,5-diene-1,4-dione (CID 10100190) is 2,5-bis[6-[(2-methoxyphenyl)methyl-methylamino]hexylamino]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-bis[6-[(2-methoxyphenyl)methyl-methylamino]hexylamino]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-bis[6-[(2-methoxyphenyl)methyl-methylamino]hexylamino]cyclohexa-2,5-diene-1,4-dione is COc1ccccc1CN(C)CCCCCCNC1=CC(=O)C(NCCCCCCN(C)Cc2ccccc2OC)=CC1=O.
What is the InChIKey of 2,5-bis[6-[(2-methoxyphenyl)methyl-methylamino]hexylamino]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is MMZMCKHUJWUWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N4O4/c1-39(27-29-17-9-11-19-35(29)43-3)23-15-7-5-13-21-37-31-25-34(42)32(26-33(31)41)38-22-14-6-8-16-24-40(2)28-30-18-10-12-20-36(30)44-4/h9-12,17-20,25-26,37-38H,5-8,13-16,21-24,27-28H2,1-4H3.
What are the key properties of 2,5-bis[6-[(2-methoxyphenyl)methyl-methylamino]hexylamino]cyclohexa-2,5-diene-1,4-dione?
2,5-bis[6-[(2-methoxyphenyl)methyl-methylamino]hexylamino]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 604.84 g/mol, XLogP of 5.49, 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-[(2-methoxyphenyl)methyl-methylamino]hexylamino]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10100190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).