2-benzyl-6,7-diethoxy-1-[(2-nitrophenyl)methyl]-3,4-dihydroisoquinolin-2-ium

C27H29N2O4+ — CID 101114236

IUPAC2-benzyl-6,7-diethoxy-1-[(2-nitrophenyl)methyl]-3,4-dihydroisoquinolin-2-ium
SMILESCCOc1cc2c(cc1OCC)C(Cc1ccccc1[N+](=O)[O-])=[N+](Cc1ccccc1)CC2
InChIInChI=1S/C27H29N2O4/c1-3-32-26-17-21-14-15-28(19-20-10-6-5-7-11-20)25(23(21)18-27(26)33-4-2)16-22-12-8-9-13-24(22)29(30)31/h5-13,17-18H,3-4,14-16,19H2,1-2H3/q+1
InChIKeyMPTUPRJJZJEQMQ-UHFFFAOYSA-N
MW445.54 g/mol
LogP5.19
Rot. Bonds9

About 2-benzyl-6,7-diethoxy-1-[(2-nitrophenyl)methyl]-3,4-dihydroisoquinolin-2-ium

2-benzyl-6,7-diethoxy-1-[(2-nitrophenyl)methyl]-3,4-dihydroisoquinolin-2-ium (PubChem CID 101114236) has the molecular formula C27H29N2O4+ and a molecular weight of 445.54 g/mol. Its IUPAC name is 2-benzyl-6,7-diethoxy-1-[(2-nitrophenyl)methyl]-3,4-dihydroisoquinolin-2-ium.

Molecular Properties

Compound Name2-benzyl-6,7-diethoxy-1-[(2-nitrophenyl)methyl]-3,4-dihydroisoquinolin-2-ium
PubChem CID101114236
Molecular FormulaC27H29N2O4+
Molecular Weight445.54 g/mol
Exact Mass445.21
IUPAC Name2-benzyl-6,7-diethoxy-1-[(2-nitrophenyl)methyl]-3,4-dihydroisoquinolin-2-ium
SMILESCCOc1cc2c(cc1OCC)C(Cc1ccccc1[N+](=O)[O-])=[N+](Cc1ccccc1)CC2
InChIInChI=1S/C27H29N2O4/c1-3-32-26-17-21-14-15-28(19-20-10-6-5-7-11-20)25(23(21)18-27(26)33-4-2)16-22-12-8-9-13-24(22)29(30)31/h5-13,17-18H,3-4,14-16,19H2,1-2H3/q+1
InChIKeyMPTUPRJJZJEQMQ-UHFFFAOYSA-N
XLogP5.19
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 55.19
H-Bond Donors ≤ 50
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_1', 'substructure': 'N/A'}

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Related Compounds

1-heptyl-6,7-dimethoxy-2-[(2-nitrophenyl)methyl]-3,4-dihydroisoquinolin-2-ium chloride
CID 87620522
4-[(1-heptyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium-2-yl)methyl]-2-nitrophenol
CID 86633837
(2-nitrophenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666474
bicyclo[2.2.0]hexa-1,3,5-triene;1-ethoxy-2-nitrobenzene
CID 175518367
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-nitrophenyl)methanone
CID 24516012
N-(4,5-diethoxy-2-nitrophenyl)-3-phenylpropanamide
CID 86912979
2-(2-bromo-4,5-diethoxyphenyl)-N-[(2-nitrophenyl)methyl]acetamide
CID 55798813
ethyl (6R)-6-(5-ethoxy-2-nitro-4-phenylmethoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 126341483
2-[(2-nitrophenyl)methyl]phenol
CID 22062598
2-[3-[(2-nitrophenyl)methyl]phenyl]acetic acid
CID 71231546
2-(2-ethoxy-6-nitrophenyl)acetic acid
CID 84689611
4-fluoro-2-methoxy-1-[(2-nitrophenyl)methyl]benzene
CID 122463913

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6,7-diethoxy-1-[(2-nitrophenyl)methyl]-3,4-dihydroisoquinolin-2-ium?
The IUPAC name of 2-benzyl-6,7-diethoxy-1-[(2-nitrophenyl)methyl]-3,4-dihydroisoquinolin-2-ium (CID 101114236) is 2-benzyl-6,7-diethoxy-1-[(2-nitrophenyl)methyl]-3,4-dihydroisoquinolin-2-ium.
What is the SMILES notation for 2-benzyl-6,7-diethoxy-1-[(2-nitrophenyl)methyl]-3,4-dihydroisoquinolin-2-ium?
The canonical SMILES for 2-benzyl-6,7-diethoxy-1-[(2-nitrophenyl)methyl]-3,4-dihydroisoquinolin-2-ium is CCOc1cc2c(cc1OCC)C(Cc1ccccc1[N+](=O)[O-])=[N+](Cc1ccccc1)CC2.
What is the InChIKey of 2-benzyl-6,7-diethoxy-1-[(2-nitrophenyl)methyl]-3,4-dihydroisoquinolin-2-ium?
The InChIKey is MPTUPRJJZJEQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N2O4/c1-3-32-26-17-21-14-15-28(19-20-10-6-5-7-11-20)25(23(21)18-27(26)33-4-2)16-22-12-8-9-13-24(22)29(30)31/h5-13,17-18H,3-4,14-16,19H2,1-2H3/q+1.
What are the key properties of 2-benzyl-6,7-diethoxy-1-[(2-nitrophenyl)methyl]-3,4-dihydroisoquinolin-2-ium?
2-benzyl-6,7-diethoxy-1-[(2-nitrophenyl)methyl]-3,4-dihydroisoquinolin-2-ium has a molecular weight of 445.54 g/mol, XLogP of 5.19, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6,7-diethoxy-1-[(2-nitrophenyl)methyl]-3,4-dihydroisoquinolin-2-ium is sourced from PubChem (CID 101114236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).