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

C24H26NO+ — CID 2775300

IUPAC2-(6-methyl-5,7-dihydrobenzo[d][2]benzazepin-6-ium-6-yl)-1-phenylpropan-1-ol
SMILESCC(C(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
InChIKeyTXHDLAJCZMAFEG-UHFFFAOYSA-N
MW344.48 g/mol
LogP4.94
Rot. Bonds3

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

2-(6-methyl-5,7-dihydrobenzo[d][2]benzazepin-6-ium-6-yl)-1-phenylpropan-1-ol (PubChem CID 2775300) has the molecular formula C24H26NO+ and a molecular weight of 344.48 g/mol. Its IUPAC name is 2-(6-methyl-5,7-dihydrobenzo[d][2]benzazepin-6-ium-6-yl)-1-phenylpropan-1-ol.

Molecular Properties

Compound Name2-(6-methyl-5,7-dihydrobenzo[d][2]benzazepin-6-ium-6-yl)-1-phenylpropan-1-ol
PubChem CID2775300
Molecular FormulaC24H26NO+
Molecular Weight344.48 g/mol
Exact Mass344.20
IUPAC Name2-(6-methyl-5,7-dihydrobenzo[d][2]benzazepin-6-ium-6-yl)-1-phenylpropan-1-ol
SMILESCC(C(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
InChIKeyTXHDLAJCZMAFEG-UHFFFAOYSA-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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Related Compounds

(1R,2S)-2-(6-methyl-5,7-dihydrobenzo[d][2]benzazepin-6-ium-6-yl)-1-phenylpropan-1-ol
CID 7004662
1,2-diphenylethane-1,2-diol
CID 159073808
(1R,2S)-2-[methyl-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethyl]amino]-1-phenylpropan-1-ol
CID 11740693
1-[4-(1,2-dihydroxy-2-phenylethyl)phenyl]-2-phenylethane-1,2-diol
CID 14066931
(1S,2R)-2-amino-1-phenylpropan-1-ol
CID 26934
(1S,2S,3R)-2-methyl-1-phenylbutane-1,3-diol
CID 71349785
(2S)-2-chloro-1-phenylpropan-1-ol
CID 146730708
9H-fluorene;propane-1,2-diol
CID 158061143
(1S)-1-phenylethanol
CID 157125626
benzene;2-phenylethane-1,1,2-triol
CID 174439943
2-(methoxyamino)-1-phenylpropan-1-ol
CID 170043832
(1R,2R)-1-(4-fluorophenyl)-2-phenylpropan-1-ol
CID 134955278

Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-5,7-dihydrobenzo[d][2]benzazepin-6-ium-6-yl)-1-phenylpropan-1-ol?
The IUPAC name of 2-(6-methyl-5,7-dihydrobenzo[d][2]benzazepin-6-ium-6-yl)-1-phenylpropan-1-ol (CID 2775300) is 2-(6-methyl-5,7-dihydrobenzo[d][2]benzazepin-6-ium-6-yl)-1-phenylpropan-1-ol.
What is the SMILES notation for 2-(6-methyl-5,7-dihydrobenzo[d][2]benzazepin-6-ium-6-yl)-1-phenylpropan-1-ol?
The canonical SMILES for 2-(6-methyl-5,7-dihydrobenzo[d][2]benzazepin-6-ium-6-yl)-1-phenylpropan-1-ol is CC(C(O)c1ccccc1)[N+]1(C)Cc2ccccc2-c2ccccc2C1.
What is the InChIKey of 2-(6-methyl-5,7-dihydrobenzo[d][2]benzazepin-6-ium-6-yl)-1-phenylpropan-1-ol?
The InChIKey is TXHDLAJCZMAFEG-UHFFFAOYSA-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.
What are the key properties of 2-(6-methyl-5,7-dihydrobenzo[d][2]benzazepin-6-ium-6-yl)-1-phenylpropan-1-ol?
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 2-(6-methyl-5,7-dihydrobenzo[d][2]benzazepin-6-ium-6-yl)-1-phenylpropan-1-ol is sourced from PubChem (CID 2775300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).