5-[6-[ethyl-[(1S)-1-(2-methoxyphenyl)ethyl]amino]hexylamino]-2-[6-[ethyl-[(1R)-1-(2-methoxyphenyl)ethyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione

C40H60N4O4 — CID 45267426

IUPAC5-[6-[ethyl-[(1S)-1-(2-methoxyphenyl)ethyl]amino]hexylamino]-2-[6-[ethyl-[(1R)-1-(2-methoxyphenyl)ethyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione
SMILESCCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)[C@@H](C)c2ccccc2OC)=CC1=O)[C@H](C)c1ccccc1OC
InChIInChI=1S/C40H60N4O4/c1-7-43(31(3)33-21-13-15-23-39(33)47-5)27-19-11-9-17-25-41-35-29-38(46)36(30-37(35)45)42-26-18-10-12-20-28-44(8-2)32(4)34-22-14-16-24-40(34)48-6/h13-16,21-24,29-32,41-42H,7-12,17-20,25-28H2,1-6H3/t31-,32+
InChIKeyXVOJAMVHTPQUCR-MEKGRNQZSA-N
MW660.94 g/mol
LogP7.39
Rot. Bonds24

About 5-[6-[ethyl-[(1S)-1-(2-methoxyphenyl)ethyl]amino]hexylamino]-2-[6-[ethyl-[(1R)-1-(2-methoxyphenyl)ethyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione

5-[6-[ethyl-[(1S)-1-(2-methoxyphenyl)ethyl]amino]hexylamino]-2-[6-[ethyl-[(1R)-1-(2-methoxyphenyl)ethyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione (PubChem CID 45267426) has the molecular formula C40H60N4O4 and a molecular weight of 660.94 g/mol. Its IUPAC name is 5-[6-[ethyl-[(1S)-1-(2-methoxyphenyl)ethyl]amino]hexylamino]-2-[6-[ethyl-[(1R)-1-(2-methoxyphenyl)ethyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name5-[6-[ethyl-[(1S)-1-(2-methoxyphenyl)ethyl]amino]hexylamino]-2-[6-[ethyl-[(1R)-1-(2-methoxyphenyl)ethyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione
PubChem CID45267426
Molecular FormulaC40H60N4O4
Molecular Weight660.94 g/mol
Exact Mass660.46
IUPAC Name5-[6-[ethyl-[(1S)-1-(2-methoxyphenyl)ethyl]amino]hexylamino]-2-[6-[ethyl-[(1R)-1-(2-methoxyphenyl)ethyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione
SMILESCCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)[C@@H](C)c2ccccc2OC)=CC1=O)[C@H](C)c1ccccc1OC
InChIInChI=1S/C40H60N4O4/c1-7-43(31(3)33-21-13-15-23-39(33)47-5)27-19-11-9-17-25-41-35-29-38(46)36(30-37(35)45)42-26-18-10-12-20-28-44(8-2)32(4)34-22-14-16-24-40(34)48-6/h13-16,21-24,29-32,41-42H,7-12,17-20,25-28H2,1-6H3/t31-,32+
InChIKeyXVOJAMVHTPQUCR-MEKGRNQZSA-N
XLogP7.39
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.94
LogP ≤ 57.39
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 5-[6-[ethyl-[(1S)-1-(2-methoxyphenyl)ethyl]amino]hexylamino]-2-[6-[ethyl-[(1R)-1-(2-methoxyphenyl)ethyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 5-[6-[ethyl-[(1S)-1-(2-methoxyphenyl)ethyl]amino]hexylamino]-2-[6-[ethyl-[(1R)-1-(2-methoxyphenyl)ethyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione (CID 45267426) is 5-[6-[ethyl-[(1S)-1-(2-methoxyphenyl)ethyl]amino]hexylamino]-2-[6-[ethyl-[(1R)-1-(2-methoxyphenyl)ethyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 5-[6-[ethyl-[(1S)-1-(2-methoxyphenyl)ethyl]amino]hexylamino]-2-[6-[ethyl-[(1R)-1-(2-methoxyphenyl)ethyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 5-[6-[ethyl-[(1S)-1-(2-methoxyphenyl)ethyl]amino]hexylamino]-2-[6-[ethyl-[(1R)-1-(2-methoxyphenyl)ethyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione is CCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)[C@@H](C)c2ccccc2OC)=CC1=O)[C@H](C)c1ccccc1OC.
What is the InChIKey of 5-[6-[ethyl-[(1S)-1-(2-methoxyphenyl)ethyl]amino]hexylamino]-2-[6-[ethyl-[(1R)-1-(2-methoxyphenyl)ethyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is XVOJAMVHTPQUCR-MEKGRNQZSA-N. The full InChI is InChI=1S/C40H60N4O4/c1-7-43(31(3)33-21-13-15-23-39(33)47-5)27-19-11-9-17-25-41-35-29-38(46)36(30-37(35)45)42-26-18-10-12-20-28-44(8-2)32(4)34-22-14-16-24-40(34)48-6/h13-16,21-24,29-32,41-42H,7-12,17-20,25-28H2,1-6H3/t31-,32+.
What are the key properties of 5-[6-[ethyl-[(1S)-1-(2-methoxyphenyl)ethyl]amino]hexylamino]-2-[6-[ethyl-[(1R)-1-(2-methoxyphenyl)ethyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione?
5-[6-[ethyl-[(1S)-1-(2-methoxyphenyl)ethyl]amino]hexylamino]-2-[6-[ethyl-[(1R)-1-(2-methoxyphenyl)ethyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 660.94 g/mol, XLogP of 7.39, 24 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[ethyl-[(1S)-1-(2-methoxyphenyl)ethyl]amino]hexylamino]-2-[6-[ethyl-[(1R)-1-(2-methoxyphenyl)ethyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 45267426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).