2-amino-4-nitrophenol;2-(2-ethylhexoxy)-N-(2-ethylhexyl)-N-hexyl-5-nitroaniline;2-(2-ethylhexoxy)-N-(2-ethylhexyl)-5-nitroaniline

C56H94N6O9 — CID 159137300

IUPAC2-amino-4-nitrophenol;2-(2-ethylhexoxy)-N-(2-ethylhexyl)-N-hexyl-5-nitroaniline;2-(2-ethylhexoxy)-N-(2-ethylhexyl)-5-nitroaniline
SMILESCCCCC(CC)CNc1cc([N+](=O)[O-])ccc1OCC(CC)CCCC.CCCCCCN(CC(CC)CCCC)c1cc([N+](=O)[O-])ccc1OCC(CC)CCCC.Nc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C28H50N2O3.C22H38N2O3.C6H6N2O3/c1-6-11-14-15-20-29(22-24(9-4)16-12-7-2)27-21-26(30(31)32)18-19-28(27)33-23-25(10-5)17-13-8-3;1-5-9-11-18(7-3)16-23-21-15-20(24(25)26)13-14-22(21)27-17-19(8-4)12-10-6-2;7-5-3-4(8(10)11)1-2-6(5)9/h18-19,21,24-25H,6-17,20,22-23H2,1-5H3;13-15,18-19,23H,5-12,16-17H2,1-4H3;1-3,9H,7H2
InChIKeyKHQQBAVLJXRZDS-UHFFFAOYSA-N
MW995.40 g/mol
LogP16.49
Rot. Bonds36

About 2-amino-4-nitrophenol;2-(2-ethylhexoxy)-N-(2-ethylhexyl)-N-hexyl-5-nitroaniline;2-(2-ethylhexoxy)-N-(2-ethylhexyl)-5-nitroaniline

2-amino-4-nitrophenol;2-(2-ethylhexoxy)-N-(2-ethylhexyl)-N-hexyl-5-nitroaniline;2-(2-ethylhexoxy)-N-(2-ethylhexyl)-5-nitroaniline (PubChem CID 159137300) has the molecular formula C56H94N6O9 and a molecular weight of 995.40 g/mol. Its IUPAC name is 2-amino-4-nitrophenol;2-(2-ethylhexoxy)-N-(2-ethylhexyl)-N-hexyl-5-nitroaniline;2-(2-ethylhexoxy)-N-(2-ethylhexyl)-5-nitroaniline.

Molecular Properties

Compound Name2-amino-4-nitrophenol;2-(2-ethylhexoxy)-N-(2-ethylhexyl)-N-hexyl-5-nitroaniline;2-(2-ethylhexoxy)-N-(2-ethylhexyl)-5-nitroaniline
PubChem CID159137300
Molecular FormulaC56H94N6O9
Molecular Weight995.40 g/mol
Exact Mass994.71
IUPAC Name2-amino-4-nitrophenol;2-(2-ethylhexoxy)-N-(2-ethylhexyl)-N-hexyl-5-nitroaniline;2-(2-ethylhexoxy)-N-(2-ethylhexyl)-5-nitroaniline
SMILESCCCCC(CC)CNc1cc([N+](=O)[O-])ccc1OCC(CC)CCCC.CCCCCCN(CC(CC)CCCC)c1cc([N+](=O)[O-])ccc1OCC(CC)CCCC.Nc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C28H50N2O3.C22H38N2O3.C6H6N2O3/c1-6-11-14-15-20-29(22-24(9-4)16-12-7-2)27-21-26(30(31)32)18-19-28(27)33-23-25(10-5)17-13-8-3;1-5-9-11-18(7-3)16-23-21-15-20(24(25)26)13-14-22(21)27-17-19(8-4)12-10-6-2;7-5-3-4(8(10)11)1-2-6(5)9/h18-19,21,24-25H,6-17,20,22-23H2,1-5H3;13-15,18-19,23H,5-12,16-17H2,1-4H3;1-3,9H,7H2
InChIKeyKHQQBAVLJXRZDS-UHFFFAOYSA-N
XLogP16.49
TPSA209.40 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds36
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500995.40
LogP ≤ 516.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-nitrophenol;2-(2-ethylhexoxy)-N-(2-ethylhexyl)-N-hexyl-5-nitroaniline;2-(2-ethylhexoxy)-N-(2-ethylhexyl)-5-nitroaniline?
The IUPAC name of 2-amino-4-nitrophenol;2-(2-ethylhexoxy)-N-(2-ethylhexyl)-N-hexyl-5-nitroaniline;2-(2-ethylhexoxy)-N-(2-ethylhexyl)-5-nitroaniline (CID 159137300) is 2-amino-4-nitrophenol;2-(2-ethylhexoxy)-N-(2-ethylhexyl)-N-hexyl-5-nitroaniline;2-(2-ethylhexoxy)-N-(2-ethylhexyl)-5-nitroaniline.
What is the SMILES notation for 2-amino-4-nitrophenol;2-(2-ethylhexoxy)-N-(2-ethylhexyl)-N-hexyl-5-nitroaniline;2-(2-ethylhexoxy)-N-(2-ethylhexyl)-5-nitroaniline?
The canonical SMILES for 2-amino-4-nitrophenol;2-(2-ethylhexoxy)-N-(2-ethylhexyl)-N-hexyl-5-nitroaniline;2-(2-ethylhexoxy)-N-(2-ethylhexyl)-5-nitroaniline is CCCCC(CC)CNc1cc([N+](=O)[O-])ccc1OCC(CC)CCCC.CCCCCCN(CC(CC)CCCC)c1cc([N+](=O)[O-])ccc1OCC(CC)CCCC.Nc1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 2-amino-4-nitrophenol;2-(2-ethylhexoxy)-N-(2-ethylhexyl)-N-hexyl-5-nitroaniline;2-(2-ethylhexoxy)-N-(2-ethylhexyl)-5-nitroaniline?
The InChIKey is KHQQBAVLJXRZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50N2O3.C22H38N2O3.C6H6N2O3/c1-6-11-14-15-20-29(22-24(9-4)16-12-7-2)27-21-26(30(31)32)18-19-28(27)33-23-25(10-5)17-13-8-3;1-5-9-11-18(7-3)16-23-21-15-20(24(25)26)13-14-22(21)27-17-19(8-4)12-10-6-2;7-5-3-4(8(10)11)1-2-6(5)9/h18-19,21,24-25H,6-17,20,22-23H2,1-5H3;13-15,18-19,23H,5-12,16-17H2,1-4H3;1-3,9H,7H2.
What are the key properties of 2-amino-4-nitrophenol;2-(2-ethylhexoxy)-N-(2-ethylhexyl)-N-hexyl-5-nitroaniline;2-(2-ethylhexoxy)-N-(2-ethylhexyl)-5-nitroaniline?
2-amino-4-nitrophenol;2-(2-ethylhexoxy)-N-(2-ethylhexyl)-N-hexyl-5-nitroaniline;2-(2-ethylhexoxy)-N-(2-ethylhexyl)-5-nitroaniline has a molecular weight of 995.40 g/mol, XLogP of 16.49, 36 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-nitrophenol;2-(2-ethylhexoxy)-N-(2-ethylhexyl)-N-hexyl-5-nitroaniline;2-(2-ethylhexoxy)-N-(2-ethylhexyl)-5-nitroaniline is sourced from PubChem (CID 159137300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).