(4,5-dimethoxy-2-nitrophenyl)methyl-[2-(3-methoxyphenyl)ethyl]azanium

C18H23N2O5+ — CID 2247339

IUPAC(4,5-dimethoxy-2-nitrophenyl)methyl-[2-(3-methoxyphenyl)ethyl]azanium
SMILESCOc1cccc(CC[NH2+]Cc2cc(OC)c(OC)cc2[N+](=O)[O-])c1
InChIInChI=1S/C18H22N2O5/c1-23-15-6-4-5-13(9-15)7-8-19-12-14-10-17(24-2)18(25-3)11-16(14)20(21)22/h4-6,9-11,19H,7-8,12H2,1-3H3/p+1
InChIKeyUTJFMFWYTLMBJS-UHFFFAOYSA-O
MW347.39 g/mol
LogP1.93
Rot. Bonds9

About (4,5-dimethoxy-2-nitrophenyl)methyl-[2-(3-methoxyphenyl)ethyl]azanium

(4,5-dimethoxy-2-nitrophenyl)methyl-[2-(3-methoxyphenyl)ethyl]azanium (PubChem CID 2247339) has the molecular formula C18H23N2O5+ and a molecular weight of 347.39 g/mol. Its IUPAC name is (4,5-dimethoxy-2-nitrophenyl)methyl-[2-(3-methoxyphenyl)ethyl]azanium.

Molecular Properties

Compound Name(4,5-dimethoxy-2-nitrophenyl)methyl-[2-(3-methoxyphenyl)ethyl]azanium
PubChem CID2247339
Molecular FormulaC18H23N2O5+
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Name(4,5-dimethoxy-2-nitrophenyl)methyl-[2-(3-methoxyphenyl)ethyl]azanium
SMILESCOc1cccc(CC[NH2+]Cc2cc(OC)c(OC)cc2[N+](=O)[O-])c1
InChIInChI=1S/C18H22N2O5/c1-23-15-6-4-5-13(9-15)7-8-19-12-14-10-17(24-2)18(25-3)11-16(14)20(21)22/h4-6,9-11,19H,7-8,12H2,1-3H3/p+1
InChIKeyUTJFMFWYTLMBJS-UHFFFAOYSA-O
XLogP1.93
TPSA87.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(3,4-dimethoxyphenyl)ethyl-[(3-nitrophenyl)methyl]azanium
CID 2168782
(2-bromophenyl)methyl-[2-(3-methoxyphenyl)ethyl]azanium
CID 2163313
(2,4-dimethoxyphenyl)methyl-[2-(3-fluorophenyl)ethyl]azanium
CID 2063765
1-(3-methoxyphenyl)-N-[(2-nitrophenyl)methyl]methanamine
CID 60663527
2-(3-chlorophenyl)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]ethanamine
CID 2250821
3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]aniline
CID 69123637
1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-nitrobenzene
CID 145045156
[3-[(3-methoxyphenyl)methoxy]-4-nitrophenyl]methanamine
CID 62116037
2-(3-methoxyphenyl)-N-[(2-nitrophenyl)methyl]acetamide
CID 87004950
N-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-nitroaniline
CID 107851184
1-benzyl-4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine
CID 1376883
1-(4,5-dimethoxy-2-nitrophenyl)butan-2-one
CID 83008688

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethoxy-2-nitrophenyl)methyl-[2-(3-methoxyphenyl)ethyl]azanium?
The IUPAC name of (4,5-dimethoxy-2-nitrophenyl)methyl-[2-(3-methoxyphenyl)ethyl]azanium (CID 2247339) is (4,5-dimethoxy-2-nitrophenyl)methyl-[2-(3-methoxyphenyl)ethyl]azanium.
What is the SMILES notation for (4,5-dimethoxy-2-nitrophenyl)methyl-[2-(3-methoxyphenyl)ethyl]azanium?
The canonical SMILES for (4,5-dimethoxy-2-nitrophenyl)methyl-[2-(3-methoxyphenyl)ethyl]azanium is COc1cccc(CC[NH2+]Cc2cc(OC)c(OC)cc2[N+](=O)[O-])c1.
What is the InChIKey of (4,5-dimethoxy-2-nitrophenyl)methyl-[2-(3-methoxyphenyl)ethyl]azanium?
The InChIKey is UTJFMFWYTLMBJS-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H22N2O5/c1-23-15-6-4-5-13(9-15)7-8-19-12-14-10-17(24-2)18(25-3)11-16(14)20(21)22/h4-6,9-11,19H,7-8,12H2,1-3H3/p+1.
What are the key properties of (4,5-dimethoxy-2-nitrophenyl)methyl-[2-(3-methoxyphenyl)ethyl]azanium?
(4,5-dimethoxy-2-nitrophenyl)methyl-[2-(3-methoxyphenyl)ethyl]azanium has a molecular weight of 347.39 g/mol, XLogP of 1.93, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethoxy-2-nitrophenyl)methyl-[2-(3-methoxyphenyl)ethyl]azanium is sourced from PubChem (CID 2247339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).