(5E)-5-[hydroxy-[11-(4-nitrophenoxy)-11-oxoundecoxy]methylidene]cyclopenta-1,3-diene-1-diazonium

C23H28N3O6+ — CID 10928348

IUPAC(5E)-5-[hydroxy-[11-(4-nitrophenoxy)-11-oxoundecoxy]methylidene]cyclopenta-1,3-diene-1-diazonium
SMILESN#[N+]C1=CC=C/C1=C(/O)OCCCCCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H27N3O6/c24-25-21-11-9-10-20(21)23(28)31-17-8-6-4-2-1-3-5-7-12-22(27)32-19-15-13-18(14-16-19)26(29)30/h9-11,13-16H,1-8,12,17H2/p+1/b23-20+
InChIKeyJVWZTDNGEPLFTH-BSYVCWPDSA-O
MW442.49 g/mol
LogP6.10
Rot. Bonds14

About (5E)-5-[hydroxy-[11-(4-nitrophenoxy)-11-oxoundecoxy]methylidene]cyclopenta-1,3-diene-1-diazonium

(5E)-5-[hydroxy-[11-(4-nitrophenoxy)-11-oxoundecoxy]methylidene]cyclopenta-1,3-diene-1-diazonium (PubChem CID 10928348) has the molecular formula C23H28N3O6+ and a molecular weight of 442.49 g/mol. Its IUPAC name is (5E)-5-[hydroxy-[11-(4-nitrophenoxy)-11-oxoundecoxy]methylidene]cyclopenta-1,3-diene-1-diazonium.

Molecular Properties

Compound Name(5E)-5-[hydroxy-[11-(4-nitrophenoxy)-11-oxoundecoxy]methylidene]cyclopenta-1,3-diene-1-diazonium
PubChem CID10928348
Molecular FormulaC23H28N3O6+
Molecular Weight442.49 g/mol
Exact Mass442.20
IUPAC Name(5E)-5-[hydroxy-[11-(4-nitrophenoxy)-11-oxoundecoxy]methylidene]cyclopenta-1,3-diene-1-diazonium
SMILESN#[N+]C1=CC=C/C1=C(/O)OCCCCCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H27N3O6/c24-25-21-11-9-10-20(21)23(28)31-17-8-6-4-2-1-3-5-7-12-22(27)32-19-15-13-18(14-16-19)26(29)30/h9-11,13-16H,1-8,12,17H2/p+1/b23-20+
InChIKeyJVWZTDNGEPLFTH-BSYVCWPDSA-O
XLogP6.10
TPSA127.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.49
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl) 6-nitrooxyhexanoate
CID 118913821
(4-nitrophenyl) 7-aminoheptanoate
CID 131862790
methane;6-(4-nitrophenoxy)hexanoyl chloride;(4-nitrophenyl) 6-(4-nitrophenoxy)hexanoate
CID 157292792
(4-nitrophenyl) hexacosanoate
CID 10907416
bis(4-nitrophenyl) hexanedioate;ethanamine;ethane
CID 145050607
(4-nitrophenyl) 4-(4-nitrophenoxy)butanoate
CID 14661644
methyl 10-(4-nitrophenoxy)decanoate
CID 100972359
bis(4-nitrophenyl) decanedioate;3-nitroprop-1-ene
CID 145459160
[4-[(4-nitrophenyl)diazenyl]phenyl] 6-bromohexanoate
CID 100914903
pentyl 4-(4-nitrophenoxy)carbonyloxybutanoate
CID 11186821
decyl (4-nitrophenyl) carbonate
CID 139808256
(2S)-2-amino-5-(4-nitrophenoxy)-5-oxopentanoic acid
CID 71443717

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[hydroxy-[11-(4-nitrophenoxy)-11-oxoundecoxy]methylidene]cyclopenta-1,3-diene-1-diazonium?
The IUPAC name of (5E)-5-[hydroxy-[11-(4-nitrophenoxy)-11-oxoundecoxy]methylidene]cyclopenta-1,3-diene-1-diazonium (CID 10928348) is (5E)-5-[hydroxy-[11-(4-nitrophenoxy)-11-oxoundecoxy]methylidene]cyclopenta-1,3-diene-1-diazonium.
What is the SMILES notation for (5E)-5-[hydroxy-[11-(4-nitrophenoxy)-11-oxoundecoxy]methylidene]cyclopenta-1,3-diene-1-diazonium?
The canonical SMILES for (5E)-5-[hydroxy-[11-(4-nitrophenoxy)-11-oxoundecoxy]methylidene]cyclopenta-1,3-diene-1-diazonium is N#[N+]C1=CC=C/C1=C(/O)OCCCCCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (5E)-5-[hydroxy-[11-(4-nitrophenoxy)-11-oxoundecoxy]methylidene]cyclopenta-1,3-diene-1-diazonium?
The InChIKey is JVWZTDNGEPLFTH-BSYVCWPDSA-O. The full InChI is InChI=1S/C23H27N3O6/c24-25-21-11-9-10-20(21)23(28)31-17-8-6-4-2-1-3-5-7-12-22(27)32-19-15-13-18(14-16-19)26(29)30/h9-11,13-16H,1-8,12,17H2/p+1/b23-20+.
What are the key properties of (5E)-5-[hydroxy-[11-(4-nitrophenoxy)-11-oxoundecoxy]methylidene]cyclopenta-1,3-diene-1-diazonium?
(5E)-5-[hydroxy-[11-(4-nitrophenoxy)-11-oxoundecoxy]methylidene]cyclopenta-1,3-diene-1-diazonium has a molecular weight of 442.49 g/mol, XLogP of 6.10, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[hydroxy-[11-(4-nitrophenoxy)-11-oxoundecoxy]methylidene]cyclopenta-1,3-diene-1-diazonium is sourced from PubChem (CID 10928348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).