(3R)-3-[[(6R)-6H-benzo[c][1,5]benzoxathiepin-6-yl]methyl]-1-methylpiperidin-1-ium

C20H24NOS+ — CID 7107490

IUPAC(3R)-3-[[(6R)-6H-benzo[c][1,5]benzoxathiepin-6-yl]methyl]-1-methylpiperidin-1-ium
SMILESC[NH+]1CCC[C@H](C[C@H]2Oc3ccccc3Sc3ccccc32)C1
InChIInChI=1S/C20H23NOS/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)23-20-11-5-3-9-17(20)22-18/h2-5,8-11,15,18H,6-7,12-14H2,1H3/p+1/t15-,18-/m1/s1
InChIKeyZOXQYFLPDQGMDX-CRAIPNDOSA-O
MW326.49 g/mol
LogP3.59
Rot. Bonds2

About (3R)-3-[[(6R)-6H-benzo[c][1,5]benzoxathiepin-6-yl]methyl]-1-methylpiperidin-1-ium

(3R)-3-[[(6R)-6H-benzo[c][1,5]benzoxathiepin-6-yl]methyl]-1-methylpiperidin-1-ium (PubChem CID 7107490) has the molecular formula C20H24NOS+ and a molecular weight of 326.49 g/mol. Its IUPAC name is (3R)-3-[[(6R)-6H-benzo[c][1,5]benzoxathiepin-6-yl]methyl]-1-methylpiperidin-1-ium.

Molecular Properties

Compound Name(3R)-3-[[(6R)-6H-benzo[c][1,5]benzoxathiepin-6-yl]methyl]-1-methylpiperidin-1-ium
PubChem CID7107490
Molecular FormulaC20H24NOS+
Molecular Weight326.49 g/mol
Exact Mass326.16
IUPAC Name(3R)-3-[[(6R)-6H-benzo[c][1,5]benzoxathiepin-6-yl]methyl]-1-methylpiperidin-1-ium
SMILESC[NH+]1CCC[C@H](C[C@H]2Oc3ccccc3Sc3ccccc32)C1
InChIInChI=1S/C20H23NOS/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)23-20-11-5-3-9-17(20)22-18/h2-5,8-11,15,18H,6-7,12-14H2,1H3/p+1/t15-,18-/m1/s1
InChIKeyZOXQYFLPDQGMDX-CRAIPNDOSA-O
XLogP3.59
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3R)-3-[[(6R)-6H-benzo[c][1,5]benzoxathiepin-6-yl]methyl]-1-methylpiperidin-1-ium with MolForge

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Related Compounds

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CID 11594827
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CID 44457051
4-(Phenoxy-phenyl-methyl)-piperidine
CID 9795348
(2S)-2-[(S)-(2-methylsulfanylphenoxy)-phenylmethyl]morpholine
CID 44457059
N-methyl((3R,4R)-4-(o-tolyloxy)thiochroman-3-yl)methanamine
CID 44587385
1-[3-(11H-dibenzo[b,e][1,4]oxathiepin-11-yl)propyl]piperidine
CID 9549148
3-(6H-benzo[c][1,5]benzoxathiepin-6-ylmethyl)-1-methylpiperidine;oxalic acid
CID 15945794
(2S)-2-[(S)-[2-(3-fluoropropoxy)phenyl]sulfanyl-phenylmethyl]morpholine
CID 24936132
3-(11h-Dibenzo[b,f][1,4]oxathiepin-11-yl)-n-methylpropan-1-amine
CID 54859
N-methyl-1-[(3R,4R)-4-(2-methylphenoxy)-1,1-dioxo-3,4-dihydro-2H-thiochromen-3-yl]methanamine
CID 44587386
11H-Dibenzo(b,e)(1,4)oxathiepin-11-ethanamine, N,N-diethyl-
CID 3067362
11H-Dibenzo(b,e)(1,4)oxathiepin-11-ethanamine, N,N-dimethyl-, hydrochloride, (+-)-
CID 3067380

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(6R)-6H-benzo[c][1,5]benzoxathiepin-6-yl]methyl]-1-methylpiperidin-1-ium?
The IUPAC name of (3R)-3-[[(6R)-6H-benzo[c][1,5]benzoxathiepin-6-yl]methyl]-1-methylpiperidin-1-ium (CID 7107490) is (3R)-3-[[(6R)-6H-benzo[c][1,5]benzoxathiepin-6-yl]methyl]-1-methylpiperidin-1-ium.
What is the SMILES notation for (3R)-3-[[(6R)-6H-benzo[c][1,5]benzoxathiepin-6-yl]methyl]-1-methylpiperidin-1-ium?
The canonical SMILES for (3R)-3-[[(6R)-6H-benzo[c][1,5]benzoxathiepin-6-yl]methyl]-1-methylpiperidin-1-ium is C[NH+]1CCC[C@H](C[C@H]2Oc3ccccc3Sc3ccccc32)C1.
What is the InChIKey of (3R)-3-[[(6R)-6H-benzo[c][1,5]benzoxathiepin-6-yl]methyl]-1-methylpiperidin-1-ium?
The InChIKey is ZOXQYFLPDQGMDX-CRAIPNDOSA-O. The full InChI is InChI=1S/C20H23NOS/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)23-20-11-5-3-9-17(20)22-18/h2-5,8-11,15,18H,6-7,12-14H2,1H3/p+1/t15-,18-/m1/s1.
What are the key properties of (3R)-3-[[(6R)-6H-benzo[c][1,5]benzoxathiepin-6-yl]methyl]-1-methylpiperidin-1-ium?
(3R)-3-[[(6R)-6H-benzo[c][1,5]benzoxathiepin-6-yl]methyl]-1-methylpiperidin-1-ium has a molecular weight of 326.49 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(6R)-6H-benzo[c][1,5]benzoxathiepin-6-yl]methyl]-1-methylpiperidin-1-ium is sourced from PubChem (CID 7107490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).