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

C38H56N4O4 — CID 10054807

IUPAC2,5-bis[6-[ethyl-[(3-methoxyphenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione
SMILESCCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)Cc2cccc(OC)c2)=CC1=O)Cc1cccc(OC)c1
InChIInChI=1S/C38H56N4O4/c1-5-41(29-31-17-15-19-33(25-31)45-3)23-13-9-7-11-21-39-35-27-38(44)36(28-37(35)43)40-22-12-8-10-14-24-42(6-2)30-32-18-16-20-34(26-32)46-4/h15-20,25-28,39-40H,5-14,21-24,29-30H2,1-4H3
InChIKeyWDAJTWMMIMSMEW-UHFFFAOYSA-N
MW632.89 g/mol
LogP6.27
Rot. Bonds24

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

2,5-bis[6-[ethyl-[(3-methoxyphenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione (PubChem CID 10054807) has the molecular formula C38H56N4O4 and a molecular weight of 632.89 g/mol. Its IUPAC name is 2,5-bis[6-[ethyl-[(3-methoxyphenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-bis[6-[ethyl-[(3-methoxyphenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione
PubChem CID10054807
Molecular FormulaC38H56N4O4
Molecular Weight632.89 g/mol
Exact Mass632.43
IUPAC Name2,5-bis[6-[ethyl-[(3-methoxyphenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione
SMILESCCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)Cc2cccc(OC)c2)=CC1=O)Cc1cccc(OC)c1
InChIInChI=1S/C38H56N4O4/c1-5-41(29-31-17-15-19-33(25-31)45-3)23-13-9-7-11-21-39-35-27-38(44)36(28-37(35)43)40-22-12-8-10-14-24-42(6-2)30-32-18-16-20-34(26-32)46-4/h15-20,25-28,39-40H,5-14,21-24,29-30H2,1-4H3
InChIKeyWDAJTWMMIMSMEW-UHFFFAOYSA-N
XLogP6.27
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.89
LogP ≤ 56.27
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-[(3-methoxyphenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-bis[6-[ethyl-[(3-methoxyphenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione (CID 10054807) is 2,5-bis[6-[ethyl-[(3-methoxyphenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-bis[6-[ethyl-[(3-methoxyphenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-bis[6-[ethyl-[(3-methoxyphenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione is CCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)Cc2cccc(OC)c2)=CC1=O)Cc1cccc(OC)c1.
What is the InChIKey of 2,5-bis[6-[ethyl-[(3-methoxyphenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is WDAJTWMMIMSMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56N4O4/c1-5-41(29-31-17-15-19-33(25-31)45-3)23-13-9-7-11-21-39-35-27-38(44)36(28-37(35)43)40-22-12-8-10-14-24-42(6-2)30-32-18-16-20-34(26-32)46-4/h15-20,25-28,39-40H,5-14,21-24,29-30H2,1-4H3.
What are the key properties of 2,5-bis[6-[ethyl-[(3-methoxyphenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione?
2,5-bis[6-[ethyl-[(3-methoxyphenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 632.89 g/mol, XLogP of 6.27, 24 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-[(3-methoxyphenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10054807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).