N-hydroxy-4-[2-[1-[4-[2-[2-[4-[hydroxy(oxido)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butyl]-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-imine oxide

C40H42N4O4 — CID 89370546

IUPACN-hydroxy-4-[2-[1-[4-[2-[2-[4-[hydroxy(oxido)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butyl]-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-imine oxide
SMILESCC1(C)C(=CC=C2C=CC(=[N+]([O-])O)C=C2)N(CCCCN2C(=CC=C3C=CC(=[N+]([O-])O)C=C3)C(C)(C)c3ccccc32)c2ccccc21
InChIInChI=1S/C40H42N4O4/c1-39(2)33-11-5-7-13-35(33)41(37(39)25-19-29-15-21-31(22-16-29)43(45)46)27-9-10-28-42-36-14-8-6-12-34(36)40(3,4)38(42)26-20-30-17-23-32(24-18-30)44(47)48/h5-8,11-26H,9-10,27-28H2,1-4H3,(H,45,46)(H,47,48)
InChIKeyAZJUPEYZKQLXCG-UHFFFAOYSA-N
MW642.80 g/mol
LogP7.92
Rot. Bonds7

About N-hydroxy-4-[2-[1-[4-[2-[2-[4-[hydroxy(oxido)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butyl]-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-imine oxide

N-hydroxy-4-[2-[1-[4-[2-[2-[4-[hydroxy(oxido)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butyl]-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-imine oxide (PubChem CID 89370546) has the molecular formula C40H42N4O4 and a molecular weight of 642.80 g/mol. Its IUPAC name is N-hydroxy-4-[2-[1-[4-[2-[2-[4-[hydroxy(oxido)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butyl]-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-imine oxide.

Molecular Properties

Compound NameN-hydroxy-4-[2-[1-[4-[2-[2-[4-[hydroxy(oxido)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butyl]-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-imine oxide
PubChem CID89370546
Molecular FormulaC40H42N4O4
Molecular Weight642.80 g/mol
Exact Mass642.32
IUPAC NameN-hydroxy-4-[2-[1-[4-[2-[2-[4-[hydroxy(oxido)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butyl]-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-imine oxide
SMILESCC1(C)C(=CC=C2C=CC(=[N+]([O-])O)C=C2)N(CCCCN2C(=CC=C3C=CC(=[N+]([O-])O)C=C3)C(C)(C)c3ccccc32)c2ccccc21
InChIInChI=1S/C40H42N4O4/c1-39(2)33-11-5-7-13-35(33)41(37(39)25-19-29-15-21-31(22-16-29)43(45)46)27-9-10-28-42-36-14-8-6-12-34(36)40(3,4)38(42)26-20-30-17-23-32(24-18-30)44(47)48/h5-8,11-26H,9-10,27-28H2,1-4H3,(H,45,46)(H,47,48)
InChIKeyAZJUPEYZKQLXCG-UHFFFAOYSA-N
XLogP7.92
TPSA99.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.80
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-hydroxy-4-[2-[1-[4-[2-[2-[4-[hydroxy(oxido)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butyl]-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-imine oxide with MolForge

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Related Compounds

4-[[(2E)-3,3-dimethyl-2-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]indol-1-yl]methyl]benzoate
CID 132522449
6-[(2E)-3,3-dimethyl-2-[(2Z)-2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)ethylidene]indol-1-yl]hexyl-trimethylazanium
CID 177483210
4-[(2Z)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
CID 177410976
2,4-bis[(E)-(3,3-dimethyl-1-octadecylindol-2-ylidene)methyl]cyclobutane-1,3-dione
CID 177396907
N-hydroxy-4-[2-(10-methylphenazin-5-yl)ethylidene]cyclohexa-2,5-dien-1-imine oxide
CID 100992209
2,5-bis[4-(3,3-dimethyl-1-pentylindol-2-ylidene)but-2-enylidene]cyclopentan-1-one
CID 58700813
[(2E,5E)-2,5-bis[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 59429078
8-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione
CID 123956019
(2Z)-1,3,3-trimethyl-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]indole
CID 18806794
(2Z)-1-dodecyl-2-[(E)-3-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole
CID 6913098
2-[3-(3,3-dimethyl-1-tetradecylindol-2-ylidene)prop-1-enyl]-1-docosyl-3,3-dimethylindol-1-ium
CID 172916040
2-[5-(3,3-dimethyl-1-octadecyl-2H-indol-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-octadecylindole
CID 177252397

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[2-[1-[4-[2-[2-[4-[hydroxy(oxido)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butyl]-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-imine oxide?
The IUPAC name of N-hydroxy-4-[2-[1-[4-[2-[2-[4-[hydroxy(oxido)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butyl]-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-imine oxide (CID 89370546) is N-hydroxy-4-[2-[1-[4-[2-[2-[4-[hydroxy(oxido)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butyl]-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-imine oxide.
What is the SMILES notation for N-hydroxy-4-[2-[1-[4-[2-[2-[4-[hydroxy(oxido)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butyl]-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-imine oxide?
The canonical SMILES for N-hydroxy-4-[2-[1-[4-[2-[2-[4-[hydroxy(oxido)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butyl]-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-imine oxide is CC1(C)C(=CC=C2C=CC(=[N+]([O-])O)C=C2)N(CCCCN2C(=CC=C3C=CC(=[N+]([O-])O)C=C3)C(C)(C)c3ccccc32)c2ccccc21.
What is the InChIKey of N-hydroxy-4-[2-[1-[4-[2-[2-[4-[hydroxy(oxido)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butyl]-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-imine oxide?
The InChIKey is AZJUPEYZKQLXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N4O4/c1-39(2)33-11-5-7-13-35(33)41(37(39)25-19-29-15-21-31(22-16-29)43(45)46)27-9-10-28-42-36-14-8-6-12-34(36)40(3,4)38(42)26-20-30-17-23-32(24-18-30)44(47)48/h5-8,11-26H,9-10,27-28H2,1-4H3,(H,45,46)(H,47,48).
What are the key properties of N-hydroxy-4-[2-[1-[4-[2-[2-[4-[hydroxy(oxido)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butyl]-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-imine oxide?
N-hydroxy-4-[2-[1-[4-[2-[2-[4-[hydroxy(oxido)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butyl]-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-imine oxide has a molecular weight of 642.80 g/mol, XLogP of 7.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[2-[1-[4-[2-[2-[4-[hydroxy(oxido)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butyl]-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-imine oxide is sourced from PubChem (CID 89370546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).