bis(2-hydroxyethyl)-methyl-[(5-nitronaphthalen-1-yl)methyl]azanium

C16H21N2O4+ — CID 10545154

IUPACbis(2-hydroxyethyl)-methyl-[(5-nitronaphthalen-1-yl)methyl]azanium
SMILESC[N+](CCO)(CCO)Cc1cccc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C16H21N2O4/c1-18(8-10-19,9-11-20)12-13-4-2-6-15-14(13)5-3-7-16(15)17(21)22/h2-7,19-20H,8-12H2,1H3/q+1
InChIKeyCUPNSOHZIGPQMY-UHFFFAOYSA-N
MW305.35 g/mol
LogP1.68
Rot. Bonds7

About bis(2-hydroxyethyl)-methyl-[(5-nitronaphthalen-1-yl)methyl]azanium

bis(2-hydroxyethyl)-methyl-[(5-nitronaphthalen-1-yl)methyl]azanium (PubChem CID 10545154) has the molecular formula C16H21N2O4+ and a molecular weight of 305.35 g/mol. Its IUPAC name is bis(2-hydroxyethyl)-methyl-[(5-nitronaphthalen-1-yl)methyl]azanium.

Molecular Properties

Compound Namebis(2-hydroxyethyl)-methyl-[(5-nitronaphthalen-1-yl)methyl]azanium
PubChem CID10545154
Molecular FormulaC16H21N2O4+
Molecular Weight305.35 g/mol
Exact Mass305.15
IUPAC Namebis(2-hydroxyethyl)-methyl-[(5-nitronaphthalen-1-yl)methyl]azanium
SMILESC[N+](CCO)(CCO)Cc1cccc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C16H21N2O4/c1-18(8-10-19,9-11-20)12-13-4-2-6-15-14(13)5-3-7-16(15)17(21)22/h2-7,19-20H,8-12H2,1H3/q+1
InChIKeyCUPNSOHZIGPQMY-UHFFFAOYSA-N
XLogP1.68
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

bis(2-hydroxyethyl)-[(4-methoxy-2-nitrophenyl)methyl]-methylazanium chloride
CID 10758094
2-hydroxy-N-(2-hydroxyethyl)-N-[(2-nitrophenyl)methyl]ethanamine oxide
CID 23642561
methanol;(2-nitrophenyl)methanol
CID 70046885
(2-nitrophenyl)methanol
CID 11923
[2-(hydroxymethyl)-6-nitrophenyl] 2-methylpropanoate
CID 170949276
bis(2-hydroxyethyl)-methyl-[(1S)-1-(2-nitrophenyl)ethyl]azanium
CID 54363574
2-aminoethyl-dimethyl-[(2-nitrophenyl)methyl]azanium
CID 160766463
1-nitronaphthalene;hydrate
CID 174470741
[2-(2-fluoro-6-nitrophenoxy)phenyl]methanol
CID 104831942
5-nitronaphthalene-1,2-diol
CID 139880098
1-(fluoromethyl)-4-nitronaphthalene
CID 12749164
N,N-dimethyl-2-(4-nitronaphthalen-1-yl)acetamide
CID 130276401

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl)-methyl-[(5-nitronaphthalen-1-yl)methyl]azanium?
The IUPAC name of bis(2-hydroxyethyl)-methyl-[(5-nitronaphthalen-1-yl)methyl]azanium (CID 10545154) is bis(2-hydroxyethyl)-methyl-[(5-nitronaphthalen-1-yl)methyl]azanium.
What is the SMILES notation for bis(2-hydroxyethyl)-methyl-[(5-nitronaphthalen-1-yl)methyl]azanium?
The canonical SMILES for bis(2-hydroxyethyl)-methyl-[(5-nitronaphthalen-1-yl)methyl]azanium is C[N+](CCO)(CCO)Cc1cccc2c([N+](=O)[O-])cccc12.
What is the InChIKey of bis(2-hydroxyethyl)-methyl-[(5-nitronaphthalen-1-yl)methyl]azanium?
The InChIKey is CUPNSOHZIGPQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N2O4/c1-18(8-10-19,9-11-20)12-13-4-2-6-15-14(13)5-3-7-16(15)17(21)22/h2-7,19-20H,8-12H2,1H3/q+1.
What are the key properties of bis(2-hydroxyethyl)-methyl-[(5-nitronaphthalen-1-yl)methyl]azanium?
bis(2-hydroxyethyl)-methyl-[(5-nitronaphthalen-1-yl)methyl]azanium has a molecular weight of 305.35 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl)-methyl-[(5-nitronaphthalen-1-yl)methyl]azanium is sourced from PubChem (CID 10545154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).