[6-methoxy-4-(2-phenylpropyl)cyclohexa-1,3-dien-1-yl]azanium

C16H22NO+ — CID 163660482

IUPAC[6-methoxy-4-(2-phenylpropyl)cyclohexa-1,3-dien-1-yl]azanium
SMILESCOC1CC(CC(C)c2ccccc2)=CC=C1[NH3+]
InChIInChI=1S/C16H21NO/c1-12(14-6-4-3-5-7-14)10-13-8-9-15(17)16(11-13)18-2/h3-9,12,16H,10-11,17H2,1-2H3/p+1
InChIKeyITYURUZXTRPWKT-UHFFFAOYSA-O
MW244.36 g/mol
LogP2.65
Rot. Bonds4

About [6-methoxy-4-(2-phenylpropyl)cyclohexa-1,3-dien-1-yl]azanium

[6-methoxy-4-(2-phenylpropyl)cyclohexa-1,3-dien-1-yl]azanium (PubChem CID 163660482) has the molecular formula C16H22NO+ and a molecular weight of 244.36 g/mol. Its IUPAC name is [6-methoxy-4-(2-phenylpropyl)cyclohexa-1,3-dien-1-yl]azanium.

Molecular Properties

Compound Name[6-methoxy-4-(2-phenylpropyl)cyclohexa-1,3-dien-1-yl]azanium
PubChem CID163660482
Molecular FormulaC16H22NO+
Molecular Weight244.36 g/mol
Exact Mass244.17
IUPAC Name[6-methoxy-4-(2-phenylpropyl)cyclohexa-1,3-dien-1-yl]azanium
SMILESCOC1CC(CC(C)c2ccccc2)=CC=C1[NH3+]
InChIInChI=1S/C16H21NO/c1-12(14-6-4-3-5-7-14)10-13-8-9-15(17)16(11-13)18-2/h3-9,12,16H,10-11,17H2,1-2H3/p+1
InChIKeyITYURUZXTRPWKT-UHFFFAOYSA-O
XLogP2.65
TPSA36.87 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [6-methoxy-4-(2-phenylpropyl)cyclohexa-1,3-dien-1-yl]azanium?
The IUPAC name of [6-methoxy-4-(2-phenylpropyl)cyclohexa-1,3-dien-1-yl]azanium (CID 163660482) is [6-methoxy-4-(2-phenylpropyl)cyclohexa-1,3-dien-1-yl]azanium.
What is the SMILES notation for [6-methoxy-4-(2-phenylpropyl)cyclohexa-1,3-dien-1-yl]azanium?
The canonical SMILES for [6-methoxy-4-(2-phenylpropyl)cyclohexa-1,3-dien-1-yl]azanium is COC1CC(CC(C)c2ccccc2)=CC=C1[NH3+].
What is the InChIKey of [6-methoxy-4-(2-phenylpropyl)cyclohexa-1,3-dien-1-yl]azanium?
The InChIKey is ITYURUZXTRPWKT-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H21NO/c1-12(14-6-4-3-5-7-14)10-13-8-9-15(17)16(11-13)18-2/h3-9,12,16H,10-11,17H2,1-2H3/p+1.
What are the key properties of [6-methoxy-4-(2-phenylpropyl)cyclohexa-1,3-dien-1-yl]azanium?
[6-methoxy-4-(2-phenylpropyl)cyclohexa-1,3-dien-1-yl]azanium has a molecular weight of 244.36 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methoxy-4-(2-phenylpropyl)cyclohexa-1,3-dien-1-yl]azanium is sourced from PubChem (CID 163660482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).