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

C36H50Cl2N4O2 — CID 10032088

IUPAC2,5-bis[6-[(2-chlorophenyl)methyl-ethylamino]hexylamino]cyclohexa-2,5-diene-1,4-dione
SMILESCCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)Cc2ccccc2Cl)=CC1=O)Cc1ccccc1Cl
InChIInChI=1S/C36H50Cl2N4O2/c1-3-41(27-29-17-9-11-19-31(29)37)23-15-7-5-13-21-39-33-25-36(44)34(26-35(33)43)40-22-14-6-8-16-24-42(4-2)28-30-18-10-12-20-32(30)38/h9-12,17-20,25-26,39-40H,3-8,13-16,21-24,27-28H2,1-2H3
InChIKeyNDXMYEYXNUVGFB-UHFFFAOYSA-N
MW641.73 g/mol
LogP7.56
Rot. Bonds22

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

2,5-bis[6-[(2-chlorophenyl)methyl-ethylamino]hexylamino]cyclohexa-2,5-diene-1,4-dione (PubChem CID 10032088) has the molecular formula C36H50Cl2N4O2 and a molecular weight of 641.73 g/mol. Its IUPAC name is 2,5-bis[6-[(2-chlorophenyl)methyl-ethylamino]hexylamino]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-bis[6-[(2-chlorophenyl)methyl-ethylamino]hexylamino]cyclohexa-2,5-diene-1,4-dione
PubChem CID10032088
Molecular FormulaC36H50Cl2N4O2
Molecular Weight641.73 g/mol
Exact Mass640.33
IUPAC Name2,5-bis[6-[(2-chlorophenyl)methyl-ethylamino]hexylamino]cyclohexa-2,5-diene-1,4-dione
SMILESCCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)Cc2ccccc2Cl)=CC1=O)Cc1ccccc1Cl
InChIInChI=1S/C36H50Cl2N4O2/c1-3-41(27-29-17-9-11-19-31(29)37)23-15-7-5-13-21-39-33-25-36(44)34(26-35(33)43)40-22-14-6-8-16-24-42(4-2)28-30-18-10-12-20-32(30)38/h9-12,17-20,25-26,39-40H,3-8,13-16,21-24,27-28H2,1-2H3
InChIKeyNDXMYEYXNUVGFB-UHFFFAOYSA-N
XLogP7.56
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.73
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze 2,5-bis[6-[(2-chlorophenyl)methyl-ethylamino]hexylamino]cyclohexa-2,5-diene-1,4-dione with MolForge

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Related Compounds

CID 2131
CID 2131
CID 9394
CID 9394
CID 10438036
CID 10438036
CID 10497400
CID 10497400
CID 10617174
CID 10617174
CID 23625036
CID 23625036
CID 9393
CID 9393
CID 454354
CID 454354
CID 10592281
CID 10592281
CID 10805943
CID 10805943
CID 59905
CID 59905
CID 59917
CID 59917

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[6-[(2-chlorophenyl)methyl-ethylamino]hexylamino]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-bis[6-[(2-chlorophenyl)methyl-ethylamino]hexylamino]cyclohexa-2,5-diene-1,4-dione (CID 10032088) is 2,5-bis[6-[(2-chlorophenyl)methyl-ethylamino]hexylamino]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-bis[6-[(2-chlorophenyl)methyl-ethylamino]hexylamino]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-bis[6-[(2-chlorophenyl)methyl-ethylamino]hexylamino]cyclohexa-2,5-diene-1,4-dione is CCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)Cc2ccccc2Cl)=CC1=O)Cc1ccccc1Cl.
What is the InChIKey of 2,5-bis[6-[(2-chlorophenyl)methyl-ethylamino]hexylamino]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is NDXMYEYXNUVGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50Cl2N4O2/c1-3-41(27-29-17-9-11-19-31(29)37)23-15-7-5-13-21-39-33-25-36(44)34(26-35(33)43)40-22-14-6-8-16-24-42(4-2)28-30-18-10-12-20-32(30)38/h9-12,17-20,25-26,39-40H,3-8,13-16,21-24,27-28H2,1-2H3.
What are the key properties of 2,5-bis[6-[(2-chlorophenyl)methyl-ethylamino]hexylamino]cyclohexa-2,5-diene-1,4-dione?
2,5-bis[6-[(2-chlorophenyl)methyl-ethylamino]hexylamino]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 641.73 g/mol, XLogP of 7.56, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[6-[(2-chlorophenyl)methyl-ethylamino]hexylamino]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10032088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).