(1R,2S)-2-(6-methyl-5,7-dihydrobenzo[d][2]benzazepin-6-ium-6-yl)-1-phenylpropan-1-ol

C24H26NO+ — CID 7004662

IUPAC(1R,2S)-2-(6-methyl-5,7-dihydrobenzo[d][2]benzazepin-6-ium-6-yl)-1-phenylpropan-1-ol
SMILESC[C@@H]([C@H](O)c1ccccc1)[N+]1(C)Cc2ccccc2-c2ccccc2C1
InChIInChI=1S/C24H26NO/c1-18(24(26)19-10-4-3-5-11-19)25(2)16-20-12-6-8-14-22(20)23-15-9-7-13-21(23)17-25/h3-15,18,24,26H,16-17H2,1-2H3/q+1/t18-,24-/m0/s1
InChIKeyTXHDLAJCZMAFEG-UUOWRZLLSA-N
MW344.48 g/mol
LogP4.94
Rot. Bonds3

About (1R,2S)-2-(6-methyl-5,7-dihydrobenzo[d][2]benzazepin-6-ium-6-yl)-1-phenylpropan-1-ol

(1R,2S)-2-(6-methyl-5,7-dihydrobenzo[d][2]benzazepin-6-ium-6-yl)-1-phenylpropan-1-ol (PubChem CID 7004662) has the molecular formula C24H26NO+ and a molecular weight of 344.48 g/mol. Its IUPAC name is (1R,2S)-2-(6-methyl-5,7-dihydrobenzo[d][2]benzazepin-6-ium-6-yl)-1-phenylpropan-1-ol.

Molecular Properties

Compound Name(1R,2S)-2-(6-methyl-5,7-dihydrobenzo[d][2]benzazepin-6-ium-6-yl)-1-phenylpropan-1-ol
PubChem CID7004662
Molecular FormulaC24H26NO+
Molecular Weight344.48 g/mol
Exact Mass344.20
IUPAC Name(1R,2S)-2-(6-methyl-5,7-dihydrobenzo[d][2]benzazepin-6-ium-6-yl)-1-phenylpropan-1-ol
SMILESC[C@@H]([C@H](O)c1ccccc1)[N+]1(C)Cc2ccccc2-c2ccccc2C1
InChIInChI=1S/C24H26NO/c1-18(24(26)19-10-4-3-5-11-19)25(2)16-20-12-6-8-14-22(20)23-15-9-7-13-21(23)17-25/h3-15,18,24,26H,16-17H2,1-2H3/q+1/t18-,24-/m0/s1
InChIKeyTXHDLAJCZMAFEG-UUOWRZLLSA-N
XLogP4.94
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-(6-methyl-5,7-dihydrobenzo[d][2]benzazepin-6-ium-6-yl)-1-phenylpropan-1-ol?
The IUPAC name of (1R,2S)-2-(6-methyl-5,7-dihydrobenzo[d][2]benzazepin-6-ium-6-yl)-1-phenylpropan-1-ol (CID 7004662) is (1R,2S)-2-(6-methyl-5,7-dihydrobenzo[d][2]benzazepin-6-ium-6-yl)-1-phenylpropan-1-ol.
What is the SMILES notation for (1R,2S)-2-(6-methyl-5,7-dihydrobenzo[d][2]benzazepin-6-ium-6-yl)-1-phenylpropan-1-ol?
The canonical SMILES for (1R,2S)-2-(6-methyl-5,7-dihydrobenzo[d][2]benzazepin-6-ium-6-yl)-1-phenylpropan-1-ol is C[C@@H]([C@H](O)c1ccccc1)[N+]1(C)Cc2ccccc2-c2ccccc2C1.
What is the InChIKey of (1R,2S)-2-(6-methyl-5,7-dihydrobenzo[d][2]benzazepin-6-ium-6-yl)-1-phenylpropan-1-ol?
The InChIKey is TXHDLAJCZMAFEG-UUOWRZLLSA-N. The full InChI is InChI=1S/C24H26NO/c1-18(24(26)19-10-4-3-5-11-19)25(2)16-20-12-6-8-14-22(20)23-15-9-7-13-21(23)17-25/h3-15,18,24,26H,16-17H2,1-2H3/q+1/t18-,24-/m0/s1.
What are the key properties of (1R,2S)-2-(6-methyl-5,7-dihydrobenzo[d][2]benzazepin-6-ium-6-yl)-1-phenylpropan-1-ol?
(1R,2S)-2-(6-methyl-5,7-dihydrobenzo[d][2]benzazepin-6-ium-6-yl)-1-phenylpropan-1-ol has a molecular weight of 344.48 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-(6-methyl-5,7-dihydrobenzo[d][2]benzazepin-6-ium-6-yl)-1-phenylpropan-1-ol is sourced from PubChem (CID 7004662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).