2-[2-[bis[2-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]ethyl]amino]ethyliminomethyl]-5-dodecoxyphenol

C63H102N4O6 — CID 136857743

IUPAC2-[2-[bis[2-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]ethyl]amino]ethyliminomethyl]-5-dodecoxyphenol
SMILESCCCCCCCCCCCCOc1ccc(/C=N/CCN(CC/N=C/c2ccc(OCCCCCCCCCCCC)cc2O)CC/N=C/c2ccc(OCCCCCCCCCCCC)cc2O)c(O)c1
InChIInChI=1S/C63H102N4O6/c1-4-7-10-13-16-19-22-25-28-31-46-71-58-37-34-55(61(68)49-58)52-64-40-43-67(44-41-65-53-56-35-38-59(50-62(56)69)72-47-32-29-26-23-20-17-14-11-8-5-2)45-42-66-54-57-36-39-60(51-63(57)70)73-48-33-30-27-24-21-18-15-12-9-6-3/h34-39,49-54,68-70H,4-33,40-48H2,1-3H3/b64-52+,65-53+,66-54+
InChIKeyVTUYWEADNOBIHO-XJGBMCHCSA-N
MW1011.53 g/mol
LogP16.66
Rot. Bonds48

About 2-[2-[bis[2-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]ethyl]amino]ethyliminomethyl]-5-dodecoxyphenol

2-[2-[bis[2-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]ethyl]amino]ethyliminomethyl]-5-dodecoxyphenol (PubChem CID 136857743) has the molecular formula C63H102N4O6 and a molecular weight of 1011.53 g/mol. Its IUPAC name is 2-[2-[bis[2-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]ethyl]amino]ethyliminomethyl]-5-dodecoxyphenol.

Molecular Properties

Compound Name2-[2-[bis[2-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]ethyl]amino]ethyliminomethyl]-5-dodecoxyphenol
PubChem CID136857743
Molecular FormulaC63H102N4O6
Molecular Weight1011.53 g/mol
Exact Mass1010.78
IUPAC Name2-[2-[bis[2-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]ethyl]amino]ethyliminomethyl]-5-dodecoxyphenol
SMILESCCCCCCCCCCCCOc1ccc(/C=N/CCN(CC/N=C/c2ccc(OCCCCCCCCCCCC)cc2O)CC/N=C/c2ccc(OCCCCCCCCCCCC)cc2O)c(O)c1
InChIInChI=1S/C63H102N4O6/c1-4-7-10-13-16-19-22-25-28-31-46-71-58-37-34-55(61(68)49-58)52-64-40-43-67(44-41-65-53-56-35-38-59(50-62(56)69)72-47-32-29-26-23-20-17-14-11-8-5-2)45-42-66-54-57-36-39-60(51-63(57)70)73-48-33-30-27-24-21-18-15-12-9-6-3/h34-39,49-54,68-70H,4-33,40-48H2,1-3H3/b64-52+,65-53+,66-54+
InChIKeyVTUYWEADNOBIHO-XJGBMCHCSA-N
XLogP16.66
TPSA128.70 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds48
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001011.53
LogP ≤ 516.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[2-[bis[2-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]ethyl]amino]ethyliminomethyl]-5-dodecoxyphenol with MolForge

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Related Compounds

5-nonadecoxy-2-(octadecyliminomethyl)phenol
CID 136694995
2-[10-[(2-hydroxy-4-octadecoxyphenyl)methylideneamino]decyliminomethyl]-5-octadecoxyphenol
CID 136826625
5-hexoxy-2-(hexyliminomethyl)phenol
CID 136673235
2-(octadecyliminomethyl)-5-undecoxyphenol
CID 136694989
5-hexadecoxy-2-(2-hydroxyethyliminomethyl)phenol
CID 136863779
5-hexoxy-2-(3-hydroxypropyliminomethyl)phenol
CID 136798789
5-dodecoxy-2-(3-hydroxypropyliminomethyl)phenol
CID 136701680
5-hexoxy-2-[(Z)-[(Z)-(4-hexoxy-2-hydroxyphenyl)methylidenehydrazinylidene]methyl]phenol
CID 136897173
5-hexoxy-2-[2-(2-hydroxyethylamino)ethyliminomethyl]phenol
CID 136808055
5-dodecoxy-2-(2-phenylethyliminomethyl)phenol
CID 139071672
2-[2-[(2-hydroxy-5-icosoxyphenyl)methylideneamino]ethyliminomethyl]-4-icosoxyphenol
CID 136723269
2-[[4-[(2-hydroxy-4-octadecoxyphenyl)methylideneamino]phenyl]iminomethyl]-5-octadecoxyphenol
CID 136722312

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis[2-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]ethyl]amino]ethyliminomethyl]-5-dodecoxyphenol?
The IUPAC name of 2-[2-[bis[2-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]ethyl]amino]ethyliminomethyl]-5-dodecoxyphenol (CID 136857743) is 2-[2-[bis[2-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]ethyl]amino]ethyliminomethyl]-5-dodecoxyphenol.
What is the SMILES notation for 2-[2-[bis[2-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]ethyl]amino]ethyliminomethyl]-5-dodecoxyphenol?
The canonical SMILES for 2-[2-[bis[2-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]ethyl]amino]ethyliminomethyl]-5-dodecoxyphenol is CCCCCCCCCCCCOc1ccc(/C=N/CCN(CC/N=C/c2ccc(OCCCCCCCCCCCC)cc2O)CC/N=C/c2ccc(OCCCCCCCCCCCC)cc2O)c(O)c1.
What is the InChIKey of 2-[2-[bis[2-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]ethyl]amino]ethyliminomethyl]-5-dodecoxyphenol?
The InChIKey is VTUYWEADNOBIHO-XJGBMCHCSA-N. The full InChI is InChI=1S/C63H102N4O6/c1-4-7-10-13-16-19-22-25-28-31-46-71-58-37-34-55(61(68)49-58)52-64-40-43-67(44-41-65-53-56-35-38-59(50-62(56)69)72-47-32-29-26-23-20-17-14-11-8-5-2)45-42-66-54-57-36-39-60(51-63(57)70)73-48-33-30-27-24-21-18-15-12-9-6-3/h34-39,49-54,68-70H,4-33,40-48H2,1-3H3/b64-52+,65-53+,66-54+.
What are the key properties of 2-[2-[bis[2-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]ethyl]amino]ethyliminomethyl]-5-dodecoxyphenol?
2-[2-[bis[2-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]ethyl]amino]ethyliminomethyl]-5-dodecoxyphenol has a molecular weight of 1011.53 g/mol, XLogP of 16.66, 48 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis[2-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]ethyl]amino]ethyliminomethyl]-5-dodecoxyphenol is sourced from PubChem (CID 136857743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).