decyl-(2-hydroxyethyl)-[[4-methoxy-3-[(E)-2-nitroprop-1-enyl]phenyl]methyl]-methylazanium chloride

C24H41ClN2O4 — CID 20839432

IUPACdecyl-(2-hydroxyethyl)-[[4-methoxy-3-[(E)-2-nitroprop-1-enyl]phenyl]methyl]-methylazanium chloride
SMILESCCCCCCCCCC[N+](C)(CCO)Cc1ccc(OC)c(/C=C(\C)[N+](=O)[O-])c1.[Cl-]
InChIInChI=1S/C24H41N2O4.ClH/c1-5-6-7-8-9-10-11-12-15-26(3,16-17-27)20-22-13-14-24(30-4)23(19-22)18-21(2)25(28)29;/h13-14,18-19,27H,5-12,15-17,20H2,1-4H3;1H/q+1;/p-1/b21-18+;
InChIKeyQFNMPTGUZOZPNT-GOSREXKOSA-M
MW457.06 g/mol
LogP2.42
Rot. Bonds16

About decyl-(2-hydroxyethyl)-[[4-methoxy-3-[(E)-2-nitroprop-1-enyl]phenyl]methyl]-methylazanium chloride

decyl-(2-hydroxyethyl)-[[4-methoxy-3-[(E)-2-nitroprop-1-enyl]phenyl]methyl]-methylazanium chloride (PubChem CID 20839432) has the molecular formula C24H41ClN2O4 and a molecular weight of 457.06 g/mol. Its IUPAC name is decyl-(2-hydroxyethyl)-[[4-methoxy-3-[(E)-2-nitroprop-1-enyl]phenyl]methyl]-methylazanium chloride.

Molecular Properties

Compound Namedecyl-(2-hydroxyethyl)-[[4-methoxy-3-[(E)-2-nitroprop-1-enyl]phenyl]methyl]-methylazanium chloride
PubChem CID20839432
Molecular FormulaC24H41ClN2O4
Molecular Weight457.06 g/mol
Exact Mass456.28
IUPAC Namedecyl-(2-hydroxyethyl)-[[4-methoxy-3-[(E)-2-nitroprop-1-enyl]phenyl]methyl]-methylazanium chloride
SMILESCCCCCCCCCC[N+](C)(CCO)Cc1ccc(OC)c(/C=C(\C)[N+](=O)[O-])c1.[Cl-]
InChIInChI=1S/C24H41N2O4.ClH/c1-5-6-7-8-9-10-11-12-15-26(3,16-17-27)20-22-13-14-24(30-4)23(19-22)18-21(2)25(28)29;/h13-14,18-19,27H,5-12,15-17,20H2,1-4H3;1H/q+1;/p-1/b21-18+;
InChIKeyQFNMPTGUZOZPNT-GOSREXKOSA-M
XLogP2.42
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.06
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-hydroxyethyl-[(4-methoxyphenyl)methyl]-methyl-tridecylazanium chloride
CID 139604133
benzyl-(2-hydroxyethyl)-methyl-tetradecylazanium
CID 14068053
(3,4-dimethoxyphenyl)methyl-hexadecyl-dimethylazanium
CID 90678944
hexyl-[[4-[4-[(hexyl-methyl-octylazaniumyl)methyl]phenyl]phenyl]methyl]-methyl-octylazanium
CID 139990602
1,2,3-trimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene
CID 6537121
2-ethoxy-1-methoxy-4-[(Z)-2-nitroprop-1-enyl]benzene
CID 5375208
dodecyl-[[4-[4-[(dodecyl-ethyl-methylazaniumyl)methyl]phenyl]phenyl]methyl]-ethyl-methylazanium dichloride
CID 139996107
hexyl-(2-hydroxyethyl)-methyl-pentylazanium
CID 139954665
1-bromo-4,5-dimethoxy-2-[(E)-2-nitroprop-1-enyl]benzene
CID 6150063
1-[(E)-2-nitroprop-1-enyl]-4-pentoxybenzene
CID 94776304
1,4-dimethoxy-2-[(E)-2-nitrobut-1-enyl]benzene
CID 55016919
1-methoxy-5-methyl-2-[(E)-2-nitroprop-1-enyl]-4-phenylmethoxybenzene
CID 124644927

Frequently Asked Questions

What is the IUPAC name of decyl-(2-hydroxyethyl)-[[4-methoxy-3-[(E)-2-nitroprop-1-enyl]phenyl]methyl]-methylazanium chloride?
The IUPAC name of decyl-(2-hydroxyethyl)-[[4-methoxy-3-[(E)-2-nitroprop-1-enyl]phenyl]methyl]-methylazanium chloride (CID 20839432) is decyl-(2-hydroxyethyl)-[[4-methoxy-3-[(E)-2-nitroprop-1-enyl]phenyl]methyl]-methylazanium chloride.
What is the SMILES notation for decyl-(2-hydroxyethyl)-[[4-methoxy-3-[(E)-2-nitroprop-1-enyl]phenyl]methyl]-methylazanium chloride?
The canonical SMILES for decyl-(2-hydroxyethyl)-[[4-methoxy-3-[(E)-2-nitroprop-1-enyl]phenyl]methyl]-methylazanium chloride is CCCCCCCCCC[N+](C)(CCO)Cc1ccc(OC)c(/C=C(\C)[N+](=O)[O-])c1.[Cl-].
What is the InChIKey of decyl-(2-hydroxyethyl)-[[4-methoxy-3-[(E)-2-nitroprop-1-enyl]phenyl]methyl]-methylazanium chloride?
The InChIKey is QFNMPTGUZOZPNT-GOSREXKOSA-M. The full InChI is InChI=1S/C24H41N2O4.ClH/c1-5-6-7-8-9-10-11-12-15-26(3,16-17-27)20-22-13-14-24(30-4)23(19-22)18-21(2)25(28)29;/h13-14,18-19,27H,5-12,15-17,20H2,1-4H3;1H/q+1;/p-1/b21-18+;.
What are the key properties of decyl-(2-hydroxyethyl)-[[4-methoxy-3-[(E)-2-nitroprop-1-enyl]phenyl]methyl]-methylazanium chloride?
decyl-(2-hydroxyethyl)-[[4-methoxy-3-[(E)-2-nitroprop-1-enyl]phenyl]methyl]-methylazanium chloride has a molecular weight of 457.06 g/mol, XLogP of 2.42, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decyl-(2-hydroxyethyl)-[[4-methoxy-3-[(E)-2-nitroprop-1-enyl]phenyl]methyl]-methylazanium chloride is sourced from PubChem (CID 20839432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).