1-[6-(1-hydroxyethyl)cyclohexa-1,5-dien-1-yl]ethenyl-methyl-methylideneazanium

C12H18NO+ — CID 123281243

IUPAC1-[6-(1-hydroxyethyl)cyclohexa-1,5-dien-1-yl]ethenyl-methyl-methylideneazanium
SMILESC=C(C1=CCCC=C1C(C)O)[N+](=C)C
InChIInChI=1S/C12H18NO/c1-9(13(3)4)11-7-5-6-8-12(11)10(2)14/h7-8,10,14H,1,3,5-6H2,2,4H3/q+1
InChIKeyZLMFVTPLMXKVGK-UHFFFAOYSA-N
MW192.28 g/mol
LogP1.87
Rot. Bonds3

About 1-[6-(1-hydroxyethyl)cyclohexa-1,5-dien-1-yl]ethenyl-methyl-methylideneazanium

1-[6-(1-hydroxyethyl)cyclohexa-1,5-dien-1-yl]ethenyl-methyl-methylideneazanium (PubChem CID 123281243) has the molecular formula C12H18NO+ and a molecular weight of 192.28 g/mol. Its IUPAC name is 1-[6-(1-hydroxyethyl)cyclohexa-1,5-dien-1-yl]ethenyl-methyl-methylideneazanium.

Molecular Properties

Compound Name1-[6-(1-hydroxyethyl)cyclohexa-1,5-dien-1-yl]ethenyl-methyl-methylideneazanium
PubChem CID123281243
Molecular FormulaC12H18NO+
Molecular Weight192.28 g/mol
Exact Mass192.14
IUPAC Name1-[6-(1-hydroxyethyl)cyclohexa-1,5-dien-1-yl]ethenyl-methyl-methylideneazanium
SMILESC=C(C1=CCCC=C1C(C)O)[N+](=C)C
InChIInChI=1S/C12H18NO/c1-9(13(3)4)11-7-5-6-8-12(11)10(2)14/h7-8,10,14H,1,3,5-6H2,2,4H3/q+1
InChIKeyZLMFVTPLMXKVGK-UHFFFAOYSA-N
XLogP1.87
TPSA23.24 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-cyclohexa-1,5-dien-1-ylethanol
CID 101132775
1-(6-ethenylcyclohexa-1,5-dien-1-yl)ethenol
CID 89328254
methanol;2-(3-methylbuta-1,3-dien-2-yl)cyclohexa-1,3-diene
CID 164543952
ethane;N-(6-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl)methanimine
CID 155731579
2-tert-butyl-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclohexa-1,3-diene
CID 143829867
3-(1-hydroxyethyl)cyclopent-3-ene-1,2-diol
CID 130129778
1-(2,3-dihydro-1H-pyrrol-5-yl)ethanol
CID 23223031
ethane;N-methyl-1-(6-propan-2-yloxycyclohexa-1,5-dien-1-yl)oxyethenamine
CID 143885715
ethane;1-(3H-inden-1-yl)ethanol;methane
CID 159608364
2-(cyclohexen-1-yl)pent-1-en-3-ol
CID 101439929
2-(3,3,3-trifluoroprop-1-en-2-yl)cyclohexa-1,3-diene
CID 150188224
cyclobuten-1-yl (2S)-2-aminopropanoate
CID 174978794

Frequently Asked Questions

What is the IUPAC name of 1-[6-(1-hydroxyethyl)cyclohexa-1,5-dien-1-yl]ethenyl-methyl-methylideneazanium?
The IUPAC name of 1-[6-(1-hydroxyethyl)cyclohexa-1,5-dien-1-yl]ethenyl-methyl-methylideneazanium (CID 123281243) is 1-[6-(1-hydroxyethyl)cyclohexa-1,5-dien-1-yl]ethenyl-methyl-methylideneazanium.
What is the SMILES notation for 1-[6-(1-hydroxyethyl)cyclohexa-1,5-dien-1-yl]ethenyl-methyl-methylideneazanium?
The canonical SMILES for 1-[6-(1-hydroxyethyl)cyclohexa-1,5-dien-1-yl]ethenyl-methyl-methylideneazanium is C=C(C1=CCCC=C1C(C)O)[N+](=C)C.
What is the InChIKey of 1-[6-(1-hydroxyethyl)cyclohexa-1,5-dien-1-yl]ethenyl-methyl-methylideneazanium?
The InChIKey is ZLMFVTPLMXKVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18NO/c1-9(13(3)4)11-7-5-6-8-12(11)10(2)14/h7-8,10,14H,1,3,5-6H2,2,4H3/q+1.
What are the key properties of 1-[6-(1-hydroxyethyl)cyclohexa-1,5-dien-1-yl]ethenyl-methyl-methylideneazanium?
1-[6-(1-hydroxyethyl)cyclohexa-1,5-dien-1-yl]ethenyl-methyl-methylideneazanium has a molecular weight of 192.28 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1-hydroxyethyl)cyclohexa-1,5-dien-1-yl]ethenyl-methyl-methylideneazanium is sourced from PubChem (CID 123281243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).