(2,4-dinitrophenyl)-[3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]diazene

C23H29N5O9 — CID 59006096

IUPAC(2,4-dinitrophenyl)-[3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]diazene
SMILESCOc1cc(/N=N/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1N1CCOCCOCCOCCOCC1
InChIInChI=1S/C23H29N5O9/c1-33-23-16-18(24-25-20-4-3-19(27(29)30)17-22(20)28(31)32)2-5-21(23)26-6-8-34-10-12-36-14-15-37-13-11-35-9-7-26/h2-5,16-17H,6-15H2,1H3/b25-24+
InChIKeyYPXGQARLQRKYJN-OCOZRVBESA-N
MW519.51 g/mol
LogP3.81
Rot. Bonds6

About (2,4-dinitrophenyl)-[3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]diazene

(2,4-dinitrophenyl)-[3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]diazene (PubChem CID 59006096) has the molecular formula C23H29N5O9 and a molecular weight of 519.51 g/mol. Its IUPAC name is (2,4-dinitrophenyl)-[3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]diazene.

Molecular Properties

Compound Name(2,4-dinitrophenyl)-[3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]diazene
PubChem CID59006096
Molecular FormulaC23H29N5O9
Molecular Weight519.51 g/mol
Exact Mass519.20
IUPAC Name(2,4-dinitrophenyl)-[3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]diazene
SMILESCOc1cc(/N=N/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1N1CCOCCOCCOCCOCC1
InChIInChI=1S/C23H29N5O9/c1-33-23-16-18(24-25-20-4-3-19(27(29)30)17-22(20)28(31)32)2-5-21(23)26-6-8-34-10-12-36-14-15-37-13-11-35-9-7-26/h2-5,16-17H,6-15H2,1H3/b25-24+
InChIKeyYPXGQARLQRKYJN-OCOZRVBESA-N
XLogP3.81
TPSA160.39 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.51
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', '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

(2,4-dinitrophenyl)-(5-morpholin-4-ylthiophen-2-yl)diazene
CID 27102282
(2,4-dinitrophenyl)-(4-fluoro-3-nitrophenyl)diazene
CID 102292228
4-[1-(2,4-dinitrophenyl)piperidin-4-yl]morpholine
CID 126836069
(2-morpholin-4-yl-5-nitrophenyl) hydrogen sulfite
CID 57221693
4-methoxy-N-(2-morpholin-4-yl-4-nitrophenyl)-3-nitrobenzamide
CID 17220890
2-morpholin-4-yl-5-nitrobenzaldehyde
CID 2794872
N-methyl-2-morpholin-4-yl-5-nitroaniline
CID 174765763
4-[(2,4-dinitrophenyl)diazenyl]-2,6-dimethylphenol
CID 136728959
(5S,13S)-19-[(2,4-dinitrophenyl)diazenyl]-5,13-bis(4-methoxyphenyl)-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-21-ol
CID 135528222
[3,3,5,5-tetradeuterio-1-(2-methoxy-4-nitrophenyl)piperidin-4-yl] methanesulfonate
CID 156665043
7,13-bis[(2-methoxy-4-nitrophenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane
CID 72950986
(3S,4S)-1-(2-methoxy-4-nitrophenyl)pyrrolidine-3,4-diol
CID 58386081

Frequently Asked Questions

What is the IUPAC name of (2,4-dinitrophenyl)-[3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]diazene?
The IUPAC name of (2,4-dinitrophenyl)-[3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]diazene (CID 59006096) is (2,4-dinitrophenyl)-[3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]diazene.
What is the SMILES notation for (2,4-dinitrophenyl)-[3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]diazene?
The canonical SMILES for (2,4-dinitrophenyl)-[3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]diazene is COc1cc(/N=N/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1N1CCOCCOCCOCCOCC1.
What is the InChIKey of (2,4-dinitrophenyl)-[3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]diazene?
The InChIKey is YPXGQARLQRKYJN-OCOZRVBESA-N. The full InChI is InChI=1S/C23H29N5O9/c1-33-23-16-18(24-25-20-4-3-19(27(29)30)17-22(20)28(31)32)2-5-21(23)26-6-8-34-10-12-36-14-15-37-13-11-35-9-7-26/h2-5,16-17H,6-15H2,1H3/b25-24+.
What are the key properties of (2,4-dinitrophenyl)-[3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]diazene?
(2,4-dinitrophenyl)-[3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]diazene has a molecular weight of 519.51 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dinitrophenyl)-[3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]diazene is sourced from PubChem (CID 59006096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).