[2-[[2-acetamido-4-(diethylamino)phenyl]diazenyl]-3,5-dinitro-4,6-dipentylphenoxy]-hydroxy-oxophosphanium

C28H40N6O8P+ — CID 88801295

IUPAC[2-[[2-acetamido-4-(diethylamino)phenyl]diazenyl]-3,5-dinitro-4,6-dipentylphenoxy]-hydroxy-oxophosphanium
SMILESCCCCCc1c(O[P+](=O)O)c(/N=N/c2ccc(N(CC)CC)cc2NC(C)=O)c([N+](=O)[O-])c(CCCCC)c1[N+](=O)[O-]
InChIInChI=1S/C28H39N6O8P/c1-6-10-12-14-21-26(33(36)37)22(15-13-11-7-2)28(42-43(40)41)25(27(21)34(38)39)31-30-23-17-16-20(32(8-3)9-4)18-24(23)29-19(5)35/h16-18H,6-15H2,1-5H3,(H-,29,31,35,40,41)/p+1
InChIKeyOBUIAEQOIUWGCR-UHFFFAOYSA-O
MW619.64 g/mol
LogP8.22
Rot. Bonds18

About [2-[[2-acetamido-4-(diethylamino)phenyl]diazenyl]-3,5-dinitro-4,6-dipentylphenoxy]-hydroxy-oxophosphanium

[2-[[2-acetamido-4-(diethylamino)phenyl]diazenyl]-3,5-dinitro-4,6-dipentylphenoxy]-hydroxy-oxophosphanium (PubChem CID 88801295) has the molecular formula C28H40N6O8P+ and a molecular weight of 619.64 g/mol. Its IUPAC name is [2-[[2-acetamido-4-(diethylamino)phenyl]diazenyl]-3,5-dinitro-4,6-dipentylphenoxy]-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[2-[[2-acetamido-4-(diethylamino)phenyl]diazenyl]-3,5-dinitro-4,6-dipentylphenoxy]-hydroxy-oxophosphanium
PubChem CID88801295
Molecular FormulaC28H40N6O8P+
Molecular Weight619.64 g/mol
Exact Mass619.26
IUPAC Name[2-[[2-acetamido-4-(diethylamino)phenyl]diazenyl]-3,5-dinitro-4,6-dipentylphenoxy]-hydroxy-oxophosphanium
SMILESCCCCCc1c(O[P+](=O)O)c(/N=N/c2ccc(N(CC)CC)cc2NC(C)=O)c([N+](=O)[O-])c(CCCCC)c1[N+](=O)[O-]
InChIInChI=1S/C28H39N6O8P/c1-6-10-12-14-21-26(33(36)37)22(15-13-11-7-2)28(42-43(40)41)25(27(21)34(38)39)31-30-23-17-16-20(32(8-3)9-4)18-24(23)29-19(5)35/h16-18H,6-15H2,1-5H3,(H-,29,31,35,40,41)/p+1
InChIKeyOBUIAEQOIUWGCR-UHFFFAOYSA-O
XLogP8.22
TPSA189.87 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.64
LogP ≤ 58.22
H-Bond Donors ≤ 52
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl 4-[[2-acetamido-4-(diethylamino)phenyl]diazenyl]-3-nitrobenzene-1,2-dicarboxylate
CID 71558290
N-[5-(diethylamino)-2-[(2,4-dinitro-5-propoxyphenyl)diazenyl]phenyl]acetamide
CID 10994155
N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-(dipentylamino)phenyl]acetamide
CID 88695791
3-[3-acetamido-4-[(2,6-dibromo-4-nitrophenyl)diazenyl]-N-ethylanilino]propanoic acid
CID 90954472
methyl 2-[3-acetamido-4-[(2,6-dicyano-4-nitrophenyl)diazenyl]-N-ethylanilino]acetate
CID 129215642
methyl 2-[3-acetamido-4-[(2-bromo-6-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]acetate
CID 164979565
methyl N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-(diethylamino)phenyl]carbamate
CID 21413081
N-[5-(diethylamino)-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]acetamide
CID 102191514
N-[5-(diethylamino)-2-[(2,6-dimethanimidoyl-4-nitrophenyl)diazenyl]phenyl]-2-methylpropanamide
CID 3086017
N-[5-(diethylamino)-2-[(5-fluoro-2,4-dinitrophenyl)diazenyl]phenyl]propanamide
CID 155150461
butyl N-[5-(diethylamino)-2-nitrosophenyl]carbamate
CID 54332906
N-[2-[(2,6-dicyano-4-nitrophenyl)diazenyl]-5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]phenyl]acetamide
CID 59434930

Frequently Asked Questions

What is the IUPAC name of [2-[[2-acetamido-4-(diethylamino)phenyl]diazenyl]-3,5-dinitro-4,6-dipentylphenoxy]-hydroxy-oxophosphanium?
The IUPAC name of [2-[[2-acetamido-4-(diethylamino)phenyl]diazenyl]-3,5-dinitro-4,6-dipentylphenoxy]-hydroxy-oxophosphanium (CID 88801295) is [2-[[2-acetamido-4-(diethylamino)phenyl]diazenyl]-3,5-dinitro-4,6-dipentylphenoxy]-hydroxy-oxophosphanium.
What is the SMILES notation for [2-[[2-acetamido-4-(diethylamino)phenyl]diazenyl]-3,5-dinitro-4,6-dipentylphenoxy]-hydroxy-oxophosphanium?
The canonical SMILES for [2-[[2-acetamido-4-(diethylamino)phenyl]diazenyl]-3,5-dinitro-4,6-dipentylphenoxy]-hydroxy-oxophosphanium is CCCCCc1c(O[P+](=O)O)c(/N=N/c2ccc(N(CC)CC)cc2NC(C)=O)c([N+](=O)[O-])c(CCCCC)c1[N+](=O)[O-].
What is the InChIKey of [2-[[2-acetamido-4-(diethylamino)phenyl]diazenyl]-3,5-dinitro-4,6-dipentylphenoxy]-hydroxy-oxophosphanium?
The InChIKey is OBUIAEQOIUWGCR-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H39N6O8P/c1-6-10-12-14-21-26(33(36)37)22(15-13-11-7-2)28(42-43(40)41)25(27(21)34(38)39)31-30-23-17-16-20(32(8-3)9-4)18-24(23)29-19(5)35/h16-18H,6-15H2,1-5H3,(H-,29,31,35,40,41)/p+1.
What are the key properties of [2-[[2-acetamido-4-(diethylamino)phenyl]diazenyl]-3,5-dinitro-4,6-dipentylphenoxy]-hydroxy-oxophosphanium?
[2-[[2-acetamido-4-(diethylamino)phenyl]diazenyl]-3,5-dinitro-4,6-dipentylphenoxy]-hydroxy-oxophosphanium has a molecular weight of 619.64 g/mol, XLogP of 8.22, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-acetamido-4-(diethylamino)phenyl]diazenyl]-3,5-dinitro-4,6-dipentylphenoxy]-hydroxy-oxophosphanium is sourced from PubChem (CID 88801295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).