(2R)-1-[6-[[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]amino]hexylamino]-3-(4-nitrophenoxy)propan-2-ol

C24H34N4O8 — CID 42558482

IUPAC(2R)-1-[6-[[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]amino]hexylamino]-3-(4-nitrophenoxy)propan-2-ol
SMILESO=[N+]([O-])c1ccc(OC[C@H](O)CNCCCCCCNC[C@@H](O)COc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C24H34N4O8/c29-21(17-35-23-9-5-19(6-10-23)27(31)32)15-25-13-3-1-2-4-14-26-16-22(30)18-36-24-11-7-20(8-12-24)28(33)34/h5-12,21-22,25-26,29-30H,1-4,13-18H2/t21-,22-/m1/s1
InChIKeyAEVFLAOTVOCDSK-FGZHOGPDSA-N
MW506.56 g/mol
LogP2.42
Rot. Bonds19

About (2R)-1-[6-[[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]amino]hexylamino]-3-(4-nitrophenoxy)propan-2-ol

(2R)-1-[6-[[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]amino]hexylamino]-3-(4-nitrophenoxy)propan-2-ol (PubChem CID 42558482) has the molecular formula C24H34N4O8 and a molecular weight of 506.56 g/mol. Its IUPAC name is (2R)-1-[6-[[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]amino]hexylamino]-3-(4-nitrophenoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[6-[[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]amino]hexylamino]-3-(4-nitrophenoxy)propan-2-ol
PubChem CID42558482
Molecular FormulaC24H34N4O8
Molecular Weight506.56 g/mol
Exact Mass506.24
IUPAC Name(2R)-1-[6-[[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]amino]hexylamino]-3-(4-nitrophenoxy)propan-2-ol
SMILESO=[N+]([O-])c1ccc(OC[C@H](O)CNCCCCCCNC[C@@H](O)COc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C24H34N4O8/c29-21(17-35-23-9-5-19(6-10-23)27(31)32)15-25-13-3-1-2-4-14-26-16-22(30)18-36-24-11-7-20(8-12-24)28(33)34/h5-12,21-22,25-26,29-30H,1-4,13-18H2/t21-,22-/m1/s1
InChIKeyAEVFLAOTVOCDSK-FGZHOGPDSA-N
XLogP2.42
TPSA169.26 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-(benzylamino)-3-(4-nitrophenoxy)propan-2-ol
CID 42614705
4-cyano-N-[2-[[2-hydroxy-3-(4-nitrophenoxy)propyl]amino]ethyl]benzamide
CID 110168577
1-anilino-3-(4-nitrophenoxy)propan-2-ol
CID 2883975
(2R)-1-amino-3-(4-nitrophenoxy)propan-2-ol
CID 30078485
1-(4-nitrophenoxy)-3-phenoxypropan-2-ol
CID 10493641
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride
CID 3030980
(2S)-4-methyl-1-(4-nitrophenoxy)pentan-2-ol
CID 139311755
6-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]hexan-1-ol
CID 107851729
1-(3-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 43090702
1-(3,4-difluorophenoxy)-3-[(4-nitrophenyl)methylamino]propan-2-ol
CID 111104821
7-[(2-hydroxy-3-phenoxypropyl)amino]heptanoic acid
CID 3304910
N-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3,4-dimethylbenzamide
CID 47077336

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[6-[[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]amino]hexylamino]-3-(4-nitrophenoxy)propan-2-ol?
The IUPAC name of (2R)-1-[6-[[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]amino]hexylamino]-3-(4-nitrophenoxy)propan-2-ol (CID 42558482) is (2R)-1-[6-[[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]amino]hexylamino]-3-(4-nitrophenoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-[6-[[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]amino]hexylamino]-3-(4-nitrophenoxy)propan-2-ol?
The canonical SMILES for (2R)-1-[6-[[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]amino]hexylamino]-3-(4-nitrophenoxy)propan-2-ol is O=[N+]([O-])c1ccc(OC[C@H](O)CNCCCCCCNC[C@@H](O)COc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (2R)-1-[6-[[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]amino]hexylamino]-3-(4-nitrophenoxy)propan-2-ol?
The InChIKey is AEVFLAOTVOCDSK-FGZHOGPDSA-N. The full InChI is InChI=1S/C24H34N4O8/c29-21(17-35-23-9-5-19(6-10-23)27(31)32)15-25-13-3-1-2-4-14-26-16-22(30)18-36-24-11-7-20(8-12-24)28(33)34/h5-12,21-22,25-26,29-30H,1-4,13-18H2/t21-,22-/m1/s1.
What are the key properties of (2R)-1-[6-[[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]amino]hexylamino]-3-(4-nitrophenoxy)propan-2-ol?
(2R)-1-[6-[[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]amino]hexylamino]-3-(4-nitrophenoxy)propan-2-ol has a molecular weight of 506.56 g/mol, XLogP of 2.42, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[6-[[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]amino]hexylamino]-3-(4-nitrophenoxy)propan-2-ol is sourced from PubChem (CID 42558482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).