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

C38H54Cl2N4O4 — CID 23624875

IUPAC2,5-dichloro-3,6-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione
SMILESCCN(CCCCCCNC1=C(Cl)C(=O)C(NCCCCCCN(CC)Cc2ccccc2OC)=C(Cl)C1=O)Cc1ccccc1OC
InChIInChI=1S/C38H54Cl2N4O4/c1-5-43(27-29-19-11-13-21-31(29)47-3)25-17-9-7-15-23-41-35-33(39)38(46)36(34(40)37(35)45)42-24-16-8-10-18-26-44(6-2)28-30-20-12-14-22-32(30)48-4/h11-14,19-22,41-42H,5-10,15-18,23-28H2,1-4H3
InChIKeyOJNIVWNIMGRIAQ-UHFFFAOYSA-N
MW701.78 g/mol
LogP7.40
Rot. Bonds24

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

2,5-dichloro-3,6-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione (PubChem CID 23624875) has the molecular formula C38H54Cl2N4O4 and a molecular weight of 701.78 g/mol. Its IUPAC name is 2,5-dichloro-3,6-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-dichloro-3,6-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione
PubChem CID23624875
Molecular FormulaC38H54Cl2N4O4
Molecular Weight701.78 g/mol
Exact Mass700.35
IUPAC Name2,5-dichloro-3,6-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione
SMILESCCN(CCCCCCNC1=C(Cl)C(=O)C(NCCCCCCN(CC)Cc2ccccc2OC)=C(Cl)C1=O)Cc1ccccc1OC
InChIInChI=1S/C38H54Cl2N4O4/c1-5-43(27-29-19-11-13-21-31(29)47-3)25-17-9-7-15-23-41-35-33(39)38(46)36(34(40)37(35)45)42-24-16-8-10-18-26-44(6-2)28-30-20-12-14-22-32(30)48-4/h11-14,19-22,41-42H,5-10,15-18,23-28H2,1-4H3
InChIKeyOJNIVWNIMGRIAQ-UHFFFAOYSA-N
XLogP7.40
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.78
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N'-[(2-methoxyphenyl)methyl]-N'-methylpentane-1,5-diamine
CID 62435578
methyl N-[2-[ethyl-[(2-methoxyphenyl)methyl]amino]ethyl]carbamate;propane
CID 159616458
[2-[[16-[[2-(dimethylcarbamoyloxy)phenyl]methyl-ethylamino]hexadecyl-ethylamino]methyl]phenyl] N,N-dimethylcarbamate
CID 57129302
N-(2,6-dimethoxyphenyl)-N',N'-diethylbutane-1,4-diamine
CID 174845555
2,5-bis[6-[ethyl-[(2-methylphenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione
CID 23625036
1-(3,4-dimethoxyphenyl)-7-[ethyl-[(2-methoxyphenyl)methyl]amino]heptan-1-one;hydrochloride
CID 19921887
benzyl N-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propyl]carbamate
CID 23625344
bromomethane;[2-[[10-[[2-(dimethylcarbamoyloxy)phenyl]methyl-ethylamino]decyl-ethylamino]methyl]phenyl] N,N-dimethylcarbamate
CID 70405503
5-(dithiolan-3-yl)-N-[5-[ethyl-[(2-methoxyphenyl)methyl]amino]pentyl]pentanamide
CID 143267194
5-(dithiolan-3-yl)-N-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]pentanamide
CID 11698149
1-N-ethyl-1-N-[(2-methoxyphenyl)methyl]hexane-1,2-diamine
CID 91088877
2-[[3-(diethylamino)propyl-ethylamino]methyl]-6-methoxyphenol
CID 102999106

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-3,6-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-dichloro-3,6-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione (CID 23624875) is 2,5-dichloro-3,6-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-dichloro-3,6-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-dichloro-3,6-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione is CCN(CCCCCCNC1=C(Cl)C(=O)C(NCCCCCCN(CC)Cc2ccccc2OC)=C(Cl)C1=O)Cc1ccccc1OC.
What is the InChIKey of 2,5-dichloro-3,6-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is OJNIVWNIMGRIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54Cl2N4O4/c1-5-43(27-29-19-11-13-21-31(29)47-3)25-17-9-7-15-23-41-35-33(39)38(46)36(34(40)37(35)45)42-24-16-8-10-18-26-44(6-2)28-30-20-12-14-22-32(30)48-4/h11-14,19-22,41-42H,5-10,15-18,23-28H2,1-4H3.
What are the key properties of 2,5-dichloro-3,6-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione?
2,5-dichloro-3,6-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 701.78 g/mol, XLogP of 7.40, 24 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3,6-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 23624875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).