[(2R,3R)-3-[2-(dimethylamino)acetyl]oxy-3-(4-nitrophenyl)-2-(tetradecanoylamino)propyl] 2-(dimethylamino)acetate;hydrochloride

C31H53ClN4O7 — CID 118721380

IUPAC[(2R,3R)-3-[2-(dimethylamino)acetyl]oxy-3-(4-nitrophenyl)-2-(tetradecanoylamino)propyl] 2-(dimethylamino)acetate;hydrochloride
SMILESCCCCCCCCCCCCCC(=O)N[C@H](COC(=O)CN(C)C)[C@H](OC(=O)CN(C)C)c1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C31H52N4O7.ClH/c1-6-7-8-9-10-11-12-13-14-15-16-17-28(36)32-27(24-41-29(37)22-33(2)3)31(42-30(38)23-34(4)5)25-18-20-26(21-19-25)35(39)40;/h18-21,27,31H,6-17,22-24H2,1-5H3,(H,32,36);1H/t27-,31-;/m1./s1
InChIKeyHQRLBIJDBLKVQJ-CJCRHJRRSA-N
MW629.24 g/mol
LogP5.45
Rot. Bonds23

About [(2R,3R)-3-[2-(dimethylamino)acetyl]oxy-3-(4-nitrophenyl)-2-(tetradecanoylamino)propyl] 2-(dimethylamino)acetate;hydrochloride

[(2R,3R)-3-[2-(dimethylamino)acetyl]oxy-3-(4-nitrophenyl)-2-(tetradecanoylamino)propyl] 2-(dimethylamino)acetate;hydrochloride (PubChem CID 118721380) has the molecular formula C31H53ClN4O7 and a molecular weight of 629.24 g/mol. Its IUPAC name is [(2R,3R)-3-[2-(dimethylamino)acetyl]oxy-3-(4-nitrophenyl)-2-(tetradecanoylamino)propyl] 2-(dimethylamino)acetate;hydrochloride.

Molecular Properties

Compound Name[(2R,3R)-3-[2-(dimethylamino)acetyl]oxy-3-(4-nitrophenyl)-2-(tetradecanoylamino)propyl] 2-(dimethylamino)acetate;hydrochloride
PubChem CID118721380
Molecular FormulaC31H53ClN4O7
Molecular Weight629.24 g/mol
Exact Mass628.36
IUPAC Name[(2R,3R)-3-[2-(dimethylamino)acetyl]oxy-3-(4-nitrophenyl)-2-(tetradecanoylamino)propyl] 2-(dimethylamino)acetate;hydrochloride
SMILESCCCCCCCCCCCCCC(=O)N[C@H](COC(=O)CN(C)C)[C@H](OC(=O)CN(C)C)c1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C31H52N4O7.ClH/c1-6-7-8-9-10-11-12-13-14-15-16-17-28(36)32-27(24-41-29(37)22-33(2)3)31(42-30(38)23-34(4)5)25-18-20-26(21-19-25)35(39)40;/h18-21,27,31H,6-17,22-24H2,1-5H3,(H,32,36);1H/t27-,31-;/m1./s1
InChIKeyHQRLBIJDBLKVQJ-CJCRHJRRSA-N
XLogP5.45
TPSA131.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.24
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

[3-[2-(dimethylamino)acetyl]oxy-3-(4-nitrophenyl)-2-(tetradecanoylamino)propyl] 2-(dimethylamino)acetate
CID 75145838
[(2R,3R)-2-[(2-chloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] hexadecanoate
CID 98280363
(4-nitrophenyl)methyl hexadecanoate
CID 14440564
N-(4-nitrophenyl)hexadecanamide
CID 14087849
(4-nitrophenyl) hexacosanoate
CID 10907416
N-(4-nitrophenyl)tridecanamide
CID 86103066
N-[(2S)-1-(methylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]hexanamide
CID 90920302
N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]heptanamide
CID 3092412
4-nitro-N-octadecanoylbenzamide
CID 102032095
N'-[2-(4-nitrophenoxy)acetyl]octanehydrazide
CID 4958800
2-butyloctyl 10-(4-nitrophenoxy)carbonyloxyhexadecanoate
CID 155368708
2-butyloctyl 10-(4-nitrophenoxy)carbonyloxyicosanoate
CID 156752967

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-[2-(dimethylamino)acetyl]oxy-3-(4-nitrophenyl)-2-(tetradecanoylamino)propyl] 2-(dimethylamino)acetate;hydrochloride?
The IUPAC name of [(2R,3R)-3-[2-(dimethylamino)acetyl]oxy-3-(4-nitrophenyl)-2-(tetradecanoylamino)propyl] 2-(dimethylamino)acetate;hydrochloride (CID 118721380) is [(2R,3R)-3-[2-(dimethylamino)acetyl]oxy-3-(4-nitrophenyl)-2-(tetradecanoylamino)propyl] 2-(dimethylamino)acetate;hydrochloride.
What is the SMILES notation for [(2R,3R)-3-[2-(dimethylamino)acetyl]oxy-3-(4-nitrophenyl)-2-(tetradecanoylamino)propyl] 2-(dimethylamino)acetate;hydrochloride?
The canonical SMILES for [(2R,3R)-3-[2-(dimethylamino)acetyl]oxy-3-(4-nitrophenyl)-2-(tetradecanoylamino)propyl] 2-(dimethylamino)acetate;hydrochloride is CCCCCCCCCCCCCC(=O)N[C@H](COC(=O)CN(C)C)[C@H](OC(=O)CN(C)C)c1ccc([N+](=O)[O-])cc1.Cl.
What is the InChIKey of [(2R,3R)-3-[2-(dimethylamino)acetyl]oxy-3-(4-nitrophenyl)-2-(tetradecanoylamino)propyl] 2-(dimethylamino)acetate;hydrochloride?
The InChIKey is HQRLBIJDBLKVQJ-CJCRHJRRSA-N. The full InChI is InChI=1S/C31H52N4O7.ClH/c1-6-7-8-9-10-11-12-13-14-15-16-17-28(36)32-27(24-41-29(37)22-33(2)3)31(42-30(38)23-34(4)5)25-18-20-26(21-19-25)35(39)40;/h18-21,27,31H,6-17,22-24H2,1-5H3,(H,32,36);1H/t27-,31-;/m1./s1.
What are the key properties of [(2R,3R)-3-[2-(dimethylamino)acetyl]oxy-3-(4-nitrophenyl)-2-(tetradecanoylamino)propyl] 2-(dimethylamino)acetate;hydrochloride?
[(2R,3R)-3-[2-(dimethylamino)acetyl]oxy-3-(4-nitrophenyl)-2-(tetradecanoylamino)propyl] 2-(dimethylamino)acetate;hydrochloride has a molecular weight of 629.24 g/mol, XLogP of 5.45, 23 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-[2-(dimethylamino)acetyl]oxy-3-(4-nitrophenyl)-2-(tetradecanoylamino)propyl] 2-(dimethylamino)acetate;hydrochloride is sourced from PubChem (CID 118721380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).