1-(cyclohexa-1,5-dien-1-ylmethyl)-1-methoxy-6-methylpiperidin-1-ium-3-ol

C14H24NO2+ — CID 91218835

IUPAC1-(cyclohexa-1,5-dien-1-ylmethyl)-1-methoxy-6-methylpiperidin-1-ium-3-ol
SMILESCO[N+]1(CC2=CCCC=C2)CC(O)CCC1C
InChIInChI=1S/C14H24NO2/c1-12-8-9-14(16)11-15(12,17-2)10-13-6-4-3-5-7-13/h4,6-7,12,14,16H,3,5,8-11H2,1-2H3/q+1
InChIKeyYUJSSLPNFCBGLB-UHFFFAOYSA-N
MW238.35 g/mol
LogP2.18
Rot. Bonds3

About 1-(cyclohexa-1,5-dien-1-ylmethyl)-1-methoxy-6-methylpiperidin-1-ium-3-ol

1-(cyclohexa-1,5-dien-1-ylmethyl)-1-methoxy-6-methylpiperidin-1-ium-3-ol (PubChem CID 91218835) has the molecular formula C14H24NO2+ and a molecular weight of 238.35 g/mol. Its IUPAC name is 1-(cyclohexa-1,5-dien-1-ylmethyl)-1-methoxy-6-methylpiperidin-1-ium-3-ol.

Molecular Properties

Compound Name1-(cyclohexa-1,5-dien-1-ylmethyl)-1-methoxy-6-methylpiperidin-1-ium-3-ol
PubChem CID91218835
Molecular FormulaC14H24NO2+
Molecular Weight238.35 g/mol
Exact Mass238.18
IUPAC Name1-(cyclohexa-1,5-dien-1-ylmethyl)-1-methoxy-6-methylpiperidin-1-ium-3-ol
SMILESCO[N+]1(CC2=CCCC=C2)CC(O)CCC1C
InChIInChI=1S/C14H24NO2/c1-12-8-9-14(16)11-15(12,17-2)10-13-6-4-3-5-7-13/h4,6-7,12,14,16H,3,5,8-11H2,1-2H3/q+1
InChIKeyYUJSSLPNFCBGLB-UHFFFAOYSA-N
XLogP2.18
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 71576920
Microgrewiapine B
CID 71578971
Microgrewiapine C
CID 71578972
Cryptophorine
CID 5281684
(2R,3R,6R)-6-[(1E,3E,5E,7E)-deca-1,3,5,7-tetraenyl]-1,2-dimethylpiperidin-3-ol
CID 101821061
1-(Cyclohexa-1,5-dien-1-ylmethyl)-2-ethylpiperidin-4-ol
CID 87674939
1-(1-Cyclohexa-1,5-dien-1-yl-2-hydroxyethyl)piperidin-4-ol
CID 90711064
1-(Cyclohexa-1,3-dien-1-ylmethyl)-1-methoxy-6-methylpiperidin-1-ium-3-ol
CID 90969510
[(5E)-1-ethyl-4-methylidene-5-prop-2-enylidenepiperidin-2-yl]methanol
CID 143866514
ethane;[1-[(Z)-2-methylidenepent-3-enyl]piperidin-2-yl]methanol
CID 144575297
1-(2-Cyclohexa-1,5-dien-1-ylethyl)-2-(hydroxymethyl)piperidin-4-ol
CID 157039507
1-[(Z,5Z)-5-ethylidenenon-6-enyl]-2-(hydroxymethyl)piperidin-4-ol
CID 157039517

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexa-1,5-dien-1-ylmethyl)-1-methoxy-6-methylpiperidin-1-ium-3-ol?
The IUPAC name of 1-(cyclohexa-1,5-dien-1-ylmethyl)-1-methoxy-6-methylpiperidin-1-ium-3-ol (CID 91218835) is 1-(cyclohexa-1,5-dien-1-ylmethyl)-1-methoxy-6-methylpiperidin-1-ium-3-ol.
What is the SMILES notation for 1-(cyclohexa-1,5-dien-1-ylmethyl)-1-methoxy-6-methylpiperidin-1-ium-3-ol?
The canonical SMILES for 1-(cyclohexa-1,5-dien-1-ylmethyl)-1-methoxy-6-methylpiperidin-1-ium-3-ol is CO[N+]1(CC2=CCCC=C2)CC(O)CCC1C.
What is the InChIKey of 1-(cyclohexa-1,5-dien-1-ylmethyl)-1-methoxy-6-methylpiperidin-1-ium-3-ol?
The InChIKey is YUJSSLPNFCBGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24NO2/c1-12-8-9-14(16)11-15(12,17-2)10-13-6-4-3-5-7-13/h4,6-7,12,14,16H,3,5,8-11H2,1-2H3/q+1.
What are the key properties of 1-(cyclohexa-1,5-dien-1-ylmethyl)-1-methoxy-6-methylpiperidin-1-ium-3-ol?
1-(cyclohexa-1,5-dien-1-ylmethyl)-1-methoxy-6-methylpiperidin-1-ium-3-ol has a molecular weight of 238.35 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexa-1,5-dien-1-ylmethyl)-1-methoxy-6-methylpiperidin-1-ium-3-ol is sourced from PubChem (CID 91218835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).