N-[2-[[(1S)-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]phenyl]-4-nitrobenzamide

C24H24N3O3+ — CID 7176813

IUPACN-[2-[[(1S)-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]phenyl]-4-nitrobenzamide
SMILESC[NH+]1CCc2ccccc2[C@@H]1Cc1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H23N3O3/c1-26-15-14-17-6-2-4-8-21(17)23(26)16-19-7-3-5-9-22(19)25-24(28)18-10-12-20(13-11-18)27(29)30/h2-13,23H,14-16H2,1H3,(H,25,28)/p+1/t23-/m0/s1
InChIKeyAUNPXHDZCOENQQ-QHCPKHFHSA-O
MW402.47 g/mol
LogP3.20
Rot. Bonds5

About N-[2-[[(1S)-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]phenyl]-4-nitrobenzamide

N-[2-[[(1S)-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]phenyl]-4-nitrobenzamide (PubChem CID 7176813) has the molecular formula C24H24N3O3+ and a molecular weight of 402.47 g/mol. Its IUPAC name is N-[2-[[(1S)-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]phenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[[(1S)-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]phenyl]-4-nitrobenzamide
PubChem CID7176813
Molecular FormulaC24H24N3O3+
Molecular Weight402.47 g/mol
Exact Mass402.18
IUPAC NameN-[2-[[(1S)-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]phenyl]-4-nitrobenzamide
SMILESC[NH+]1CCc2ccccc2[C@@H]1Cc1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H23N3O3/c1-26-15-14-17-6-2-4-8-21(17)23(26)16-19-7-3-5-9-22(19)25-24(28)18-10-12-20(13-11-18)27(29)30/h2-13,23H,14-16H2,1H3,(H,25,28)/p+1/t23-/m0/s1
InChIKeyAUNPXHDZCOENQQ-QHCPKHFHSA-O
XLogP3.20
TPSA76.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1S)-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]phenyl]-4-nitrobenzamide?
The IUPAC name of N-[2-[[(1S)-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]phenyl]-4-nitrobenzamide (CID 7176813) is N-[2-[[(1S)-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]phenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[2-[[(1S)-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]phenyl]-4-nitrobenzamide?
The canonical SMILES for N-[2-[[(1S)-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]phenyl]-4-nitrobenzamide is C[NH+]1CCc2ccccc2[C@@H]1Cc1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-[[(1S)-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]phenyl]-4-nitrobenzamide?
The InChIKey is AUNPXHDZCOENQQ-QHCPKHFHSA-O. The full InChI is InChI=1S/C24H23N3O3/c1-26-15-14-17-6-2-4-8-21(17)23(26)16-19-7-3-5-9-22(19)25-24(28)18-10-12-20(13-11-18)27(29)30/h2-13,23H,14-16H2,1H3,(H,25,28)/p+1/t23-/m0/s1.
What are the key properties of N-[2-[[(1S)-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]phenyl]-4-nitrobenzamide?
N-[2-[[(1S)-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]phenyl]-4-nitrobenzamide has a molecular weight of 402.47 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1S)-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]phenyl]-4-nitrobenzamide is sourced from PubChem (CID 7176813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).