2-[4-[[4-[bis(2-hydroxyethyl)amino]-N-(2-hydroxyethyl)-2-nitroanilino]-(2-hydroxyethyl)amino]-N-ethyl-3-nitroanilino]ethanol

C24H36N6O9 — CID 57034784

IUPAC2-[4-[[4-[bis(2-hydroxyethyl)amino]-N-(2-hydroxyethyl)-2-nitroanilino]-(2-hydroxyethyl)amino]-N-ethyl-3-nitroanilino]ethanol
SMILESCCN(CCO)c1ccc(N(CCO)N(CCO)c2ccc(N(CCO)CCO)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C24H36N6O9/c1-2-25(7-12-31)19-3-5-21(23(17-19)29(36)37)27(10-15-34)28(11-16-35)22-6-4-20(18-24(22)30(38)39)26(8-13-32)9-14-33/h3-6,17-18,31-35H,2,7-16H2,1H3
InChIKeyQXFSPASYBZZCIV-UHFFFAOYSA-N
MW552.59 g/mol
LogP0.33
Rot. Bonds18

About 2-[4-[[4-[bis(2-hydroxyethyl)amino]-N-(2-hydroxyethyl)-2-nitroanilino]-(2-hydroxyethyl)amino]-N-ethyl-3-nitroanilino]ethanol

2-[4-[[4-[bis(2-hydroxyethyl)amino]-N-(2-hydroxyethyl)-2-nitroanilino]-(2-hydroxyethyl)amino]-N-ethyl-3-nitroanilino]ethanol (PubChem CID 57034784) has the molecular formula C24H36N6O9 and a molecular weight of 552.59 g/mol. Its IUPAC name is 2-[4-[[4-[bis(2-hydroxyethyl)amino]-N-(2-hydroxyethyl)-2-nitroanilino]-(2-hydroxyethyl)amino]-N-ethyl-3-nitroanilino]ethanol.

Molecular Properties

Compound Name2-[4-[[4-[bis(2-hydroxyethyl)amino]-N-(2-hydroxyethyl)-2-nitroanilino]-(2-hydroxyethyl)amino]-N-ethyl-3-nitroanilino]ethanol
PubChem CID57034784
Molecular FormulaC24H36N6O9
Molecular Weight552.59 g/mol
Exact Mass552.25
IUPAC Name2-[4-[[4-[bis(2-hydroxyethyl)amino]-N-(2-hydroxyethyl)-2-nitroanilino]-(2-hydroxyethyl)amino]-N-ethyl-3-nitroanilino]ethanol
SMILESCCN(CCO)c1ccc(N(CCO)N(CCO)c2ccc(N(CCO)CCO)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C24H36N6O9/c1-2-25(7-12-31)19-3-5-21(23(17-19)29(36)37)27(10-15-34)28(11-16-35)22-6-4-20(18-24(22)30(38)39)26(8-13-32)9-14-33/h3-6,17-18,31-35H,2,7-16H2,1H3
InChIKeyQXFSPASYBZZCIV-UHFFFAOYSA-N
XLogP0.33
TPSA200.39 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.59
LogP ≤ 50.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[ethyl(2-hydroxyethyl)amino]-2-nitrophenyl]ethanone
CID 104529568
2-(4-methyl-3-nitro-N-propylanilino)ethanol
CID 62911117
3-(N-ethyl-4-methyl-3-nitroanilino)propan-1-ol
CID 113468956
1-[4-[ethyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol
CID 54879711
2-(2,4-dinitro-N-propylanilino)ethanol
CID 61425574
2-(5-bromo-N-ethyl-2-nitroanilino)ethanol
CID 65343582
2-[N-(2-hydroxyethyl)-4-nitro-3-(trifluoromethyl)anilino]ethanol
CID 61233656
2-(3-ethoxy-4-nitro-N-propylanilino)ethanol
CID 63676653
3-[ethyl(2-hydroxyethyl)amino]-4-nitrobenzoic acid
CID 82784297
1-[4-(diethylamino)-2-nitrophenyl]ethanone
CID 46769566
N-butyl-N-ethyl-3-iodo-4-nitroaniline
CID 106493796
4-[butyl(ethyl)amino]-2-nitrobenzoic acid
CID 113419608

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[bis(2-hydroxyethyl)amino]-N-(2-hydroxyethyl)-2-nitroanilino]-(2-hydroxyethyl)amino]-N-ethyl-3-nitroanilino]ethanol?
The IUPAC name of 2-[4-[[4-[bis(2-hydroxyethyl)amino]-N-(2-hydroxyethyl)-2-nitroanilino]-(2-hydroxyethyl)amino]-N-ethyl-3-nitroanilino]ethanol (CID 57034784) is 2-[4-[[4-[bis(2-hydroxyethyl)amino]-N-(2-hydroxyethyl)-2-nitroanilino]-(2-hydroxyethyl)amino]-N-ethyl-3-nitroanilino]ethanol.
What is the SMILES notation for 2-[4-[[4-[bis(2-hydroxyethyl)amino]-N-(2-hydroxyethyl)-2-nitroanilino]-(2-hydroxyethyl)amino]-N-ethyl-3-nitroanilino]ethanol?
The canonical SMILES for 2-[4-[[4-[bis(2-hydroxyethyl)amino]-N-(2-hydroxyethyl)-2-nitroanilino]-(2-hydroxyethyl)amino]-N-ethyl-3-nitroanilino]ethanol is CCN(CCO)c1ccc(N(CCO)N(CCO)c2ccc(N(CCO)CCO)cc2[N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-[[4-[bis(2-hydroxyethyl)amino]-N-(2-hydroxyethyl)-2-nitroanilino]-(2-hydroxyethyl)amino]-N-ethyl-3-nitroanilino]ethanol?
The InChIKey is QXFSPASYBZZCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6O9/c1-2-25(7-12-31)19-3-5-21(23(17-19)29(36)37)27(10-15-34)28(11-16-35)22-6-4-20(18-24(22)30(38)39)26(8-13-32)9-14-33/h3-6,17-18,31-35H,2,7-16H2,1H3.
What are the key properties of 2-[4-[[4-[bis(2-hydroxyethyl)amino]-N-(2-hydroxyethyl)-2-nitroanilino]-(2-hydroxyethyl)amino]-N-ethyl-3-nitroanilino]ethanol?
2-[4-[[4-[bis(2-hydroxyethyl)amino]-N-(2-hydroxyethyl)-2-nitroanilino]-(2-hydroxyethyl)amino]-N-ethyl-3-nitroanilino]ethanol has a molecular weight of 552.59 g/mol, XLogP of 0.33, 18 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[bis(2-hydroxyethyl)amino]-N-(2-hydroxyethyl)-2-nitroanilino]-(2-hydroxyethyl)amino]-N-ethyl-3-nitroanilino]ethanol is sourced from PubChem (CID 57034784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).