bis[6-[4-[(4-hexoxycarbonylphenyl)diazenyl]phenoxy]hexyl]-dimethylazanium

C52H72N5O6+ — CID 101028822

IUPACbis[6-[4-[(4-hexoxycarbonylphenyl)diazenyl]phenoxy]hexyl]-dimethylazanium
SMILESCCCCCCOC(=O)c1ccc(/N=N/c2ccc(OCCCCCC[N+](C)(C)CCCCCCOc3ccc(/N=N/c4ccc(C(=O)OCCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C52H72N5O6/c1-5-7-9-17-41-62-51(58)43-21-25-45(26-22-43)53-55-47-29-33-49(34-30-47)60-39-19-13-11-15-37-57(3,4)38-16-12-14-20-40-61-50-35-31-48(32-36-50)56-54-46-27-23-44(24-28-46)52(59)63-42-18-10-8-6-2/h21-36H,5-20,37-42H2,1-4H3/q+1/b55-53+,56-54+
InChIKeyLXMXLXDFDFSVEY-DSZBTAPASA-N
MW863.18 g/mol
LogP14.65
Rot. Bonds32

About bis[6-[4-[(4-hexoxycarbonylphenyl)diazenyl]phenoxy]hexyl]-dimethylazanium

bis[6-[4-[(4-hexoxycarbonylphenyl)diazenyl]phenoxy]hexyl]-dimethylazanium (PubChem CID 101028822) has the molecular formula C52H72N5O6+ and a molecular weight of 863.18 g/mol. Its IUPAC name is bis[6-[4-[(4-hexoxycarbonylphenyl)diazenyl]phenoxy]hexyl]-dimethylazanium.

Molecular Properties

Compound Namebis[6-[4-[(4-hexoxycarbonylphenyl)diazenyl]phenoxy]hexyl]-dimethylazanium
PubChem CID101028822
Molecular FormulaC52H72N5O6+
Molecular Weight863.18 g/mol
Exact Mass862.55
IUPAC Namebis[6-[4-[(4-hexoxycarbonylphenyl)diazenyl]phenoxy]hexyl]-dimethylazanium
SMILESCCCCCCOC(=O)c1ccc(/N=N/c2ccc(OCCCCCC[N+](C)(C)CCCCCCOc3ccc(/N=N/c4ccc(C(=O)OCCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C52H72N5O6/c1-5-7-9-17-41-62-51(58)43-21-25-45(26-22-43)53-55-47-29-33-49(34-30-47)60-39-19-13-11-15-37-57(3,4)38-16-12-14-20-40-61-50-35-31-48(32-36-50)56-54-46-27-23-44(24-28-46)52(59)63-42-18-10-8-6-2/h21-36H,5-20,37-42H2,1-4H3/q+1/b55-53+,56-54+
InChIKeyLXMXLXDFDFSVEY-DSZBTAPASA-N
XLogP14.65
TPSA120.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds32
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.18
LogP ≤ 514.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-[(4-butoxyphenyl)diazenyl]benzoyl]oxybutyl 4-[(4-butoxyphenyl)diazenyl]benzoate
CID 102178848
pentyl 4-[[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]diazenyl]benzoate
CID 102100257
pent-4-ynyl 4-[(4-dodecoxyphenyl)diazenyl]benzoate
CID 86244989
[4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate
CID 102441423
prop-2-ynyl 4-[(4-dodecoxyphenyl)diazenyl]benzoate
CID 86244985
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
7-bromoheptyl 4-decoxybenzoate
CID 176548793
trimethyl-[10-[4-[[4-[[(2S)-1-nonoxy-1-oxopropan-2-yl]carbamoyl]phenyl]diazenyl]phenoxy]decyl]azanium bromide
CID 10842561
octyl 4-[2-(4-tert-butylphenoxy)ethoxy]benzoate
CID 135297906
[2-[4-[(4-octoxyphenyl)diazenyl]benzoyl]oxyphenyl] 4-[(4-octoxyphenyl)diazenyl]benzoate
CID 101088132
[4-[(4-methylphenyl)diazenyl]phenyl] 4-tetradecoxybenzoate
CID 15421400
4-[(4-methoxyphenyl)diazenyl]-N'-(4-octoxybenzoyl)benzohydrazide
CID 137270173

Frequently Asked Questions

What is the IUPAC name of bis[6-[4-[(4-hexoxycarbonylphenyl)diazenyl]phenoxy]hexyl]-dimethylazanium?
The IUPAC name of bis[6-[4-[(4-hexoxycarbonylphenyl)diazenyl]phenoxy]hexyl]-dimethylazanium (CID 101028822) is bis[6-[4-[(4-hexoxycarbonylphenyl)diazenyl]phenoxy]hexyl]-dimethylazanium.
What is the SMILES notation for bis[6-[4-[(4-hexoxycarbonylphenyl)diazenyl]phenoxy]hexyl]-dimethylazanium?
The canonical SMILES for bis[6-[4-[(4-hexoxycarbonylphenyl)diazenyl]phenoxy]hexyl]-dimethylazanium is CCCCCCOC(=O)c1ccc(/N=N/c2ccc(OCCCCCC[N+](C)(C)CCCCCCOc3ccc(/N=N/c4ccc(C(=O)OCCCCCC)cc4)cc3)cc2)cc1.
What is the InChIKey of bis[6-[4-[(4-hexoxycarbonylphenyl)diazenyl]phenoxy]hexyl]-dimethylazanium?
The InChIKey is LXMXLXDFDFSVEY-DSZBTAPASA-N. The full InChI is InChI=1S/C52H72N5O6/c1-5-7-9-17-41-62-51(58)43-21-25-45(26-22-43)53-55-47-29-33-49(34-30-47)60-39-19-13-11-15-37-57(3,4)38-16-12-14-20-40-61-50-35-31-48(32-36-50)56-54-46-27-23-44(24-28-46)52(59)63-42-18-10-8-6-2/h21-36H,5-20,37-42H2,1-4H3/q+1/b55-53+,56-54+.
What are the key properties of bis[6-[4-[(4-hexoxycarbonylphenyl)diazenyl]phenoxy]hexyl]-dimethylazanium?
bis[6-[4-[(4-hexoxycarbonylphenyl)diazenyl]phenoxy]hexyl]-dimethylazanium has a molecular weight of 863.18 g/mol, XLogP of 14.65, 32 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[6-[4-[(4-hexoxycarbonylphenyl)diazenyl]phenoxy]hexyl]-dimethylazanium is sourced from PubChem (CID 101028822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).