(4-ethoxy-3-methoxyphenyl)methyl-[(3R)-3-(furan-2-yl)-6-methylheptyl]azanium

C22H34NO3+ — CID 7581729

IUPAC(4-ethoxy-3-methoxyphenyl)methyl-[(3R)-3-(furan-2-yl)-6-methylheptyl]azanium
SMILESCCOc1ccc(C[NH2+]CC[C@@H](CCC(C)C)c2ccco2)cc1OC
InChIInChI=1S/C22H33NO3/c1-5-25-21-11-9-18(15-22(21)24-4)16-23-13-12-19(10-8-17(2)3)20-7-6-14-26-20/h6-7,9,11,14-15,17,19,23H,5,8,10,12-13,16H2,1-4H3/p+1/t19-/m1/s1
InChIKeyRKRQXBFYMCWNDK-LJQANCHMSA-O
MW360.52 g/mol
LogP4.36
Rot. Bonds12

About (4-ethoxy-3-methoxyphenyl)methyl-[(3R)-3-(furan-2-yl)-6-methylheptyl]azanium

(4-ethoxy-3-methoxyphenyl)methyl-[(3R)-3-(furan-2-yl)-6-methylheptyl]azanium (PubChem CID 7581729) has the molecular formula C22H34NO3+ and a molecular weight of 360.52 g/mol. Its IUPAC name is (4-ethoxy-3-methoxyphenyl)methyl-[(3R)-3-(furan-2-yl)-6-methylheptyl]azanium.

Molecular Properties

Compound Name(4-ethoxy-3-methoxyphenyl)methyl-[(3R)-3-(furan-2-yl)-6-methylheptyl]azanium
PubChem CID7581729
Molecular FormulaC22H34NO3+
Molecular Weight360.52 g/mol
Exact Mass360.25
IUPAC Name(4-ethoxy-3-methoxyphenyl)methyl-[(3R)-3-(furan-2-yl)-6-methylheptyl]azanium
SMILESCCOc1ccc(C[NH2+]CC[C@@H](CCC(C)C)c2ccco2)cc1OC
InChIInChI=1S/C22H33NO3/c1-5-25-21-11-9-18(15-22(21)24-4)16-23-13-12-19(10-8-17(2)3)20-7-6-14-26-20/h6-7,9,11,14-15,17,19,23H,5,8,10,12-13,16H2,1-4H3/p+1/t19-/m1/s1
InChIKeyRKRQXBFYMCWNDK-LJQANCHMSA-O
XLogP4.36
TPSA48.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethoxyphenyl)methyl-[(3R)-3-(furan-2-yl)-6-methylheptyl]azanium
CID 7094102
(4-ethoxy-3-methoxyphenyl)methyl-[(3R)-3-(4-methoxyphenyl)-6-methylheptyl]azanium
CID 7714670
(3,4-diethoxyphenyl)methyl-(furan-2-ylmethyl)azanium
CID 7458290
(2R)-4-(4-ethoxy-3-methoxyphenyl)butan-2-ol
CID 94920372
[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl-(furan-2-ylmethyl)azanium
CID 7458263
(3-ethoxy-4-prop-2-enoxyphenyl)methyl-(furan-2-ylmethyl)azanium
CID 7458277
(3-ethoxy-4-methoxyphenyl)methyl-[(4-methoxyphenyl)methyl]azanium
CID 8636164
(3,4-dimethoxyphenyl)methyl-[(2R)-1-[(3,4-dimethoxyphenyl)methylazaniumyl]propan-2-yl]azanium
CID 7203495
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-4-ethoxy-3-methoxybenzamide
CID 51162709
[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-(furan-2-ylmethyl)azanium
CID 7425090
3-(4-ethoxy-3-methoxyphenyl)-1-thiophen-2-ylpropan-1-ol
CID 82185525
2-[(3,4-dimethoxyphenyl)methyl]furan
CID 71735507

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-3-methoxyphenyl)methyl-[(3R)-3-(furan-2-yl)-6-methylheptyl]azanium?
The IUPAC name of (4-ethoxy-3-methoxyphenyl)methyl-[(3R)-3-(furan-2-yl)-6-methylheptyl]azanium (CID 7581729) is (4-ethoxy-3-methoxyphenyl)methyl-[(3R)-3-(furan-2-yl)-6-methylheptyl]azanium.
What is the SMILES notation for (4-ethoxy-3-methoxyphenyl)methyl-[(3R)-3-(furan-2-yl)-6-methylheptyl]azanium?
The canonical SMILES for (4-ethoxy-3-methoxyphenyl)methyl-[(3R)-3-(furan-2-yl)-6-methylheptyl]azanium is CCOc1ccc(C[NH2+]CC[C@@H](CCC(C)C)c2ccco2)cc1OC.
What is the InChIKey of (4-ethoxy-3-methoxyphenyl)methyl-[(3R)-3-(furan-2-yl)-6-methylheptyl]azanium?
The InChIKey is RKRQXBFYMCWNDK-LJQANCHMSA-O. The full InChI is InChI=1S/C22H33NO3/c1-5-25-21-11-9-18(15-22(21)24-4)16-23-13-12-19(10-8-17(2)3)20-7-6-14-26-20/h6-7,9,11,14-15,17,19,23H,5,8,10,12-13,16H2,1-4H3/p+1/t19-/m1/s1.
What are the key properties of (4-ethoxy-3-methoxyphenyl)methyl-[(3R)-3-(furan-2-yl)-6-methylheptyl]azanium?
(4-ethoxy-3-methoxyphenyl)methyl-[(3R)-3-(furan-2-yl)-6-methylheptyl]azanium has a molecular weight of 360.52 g/mol, XLogP of 4.36, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-3-methoxyphenyl)methyl-[(3R)-3-(furan-2-yl)-6-methylheptyl]azanium is sourced from PubChem (CID 7581729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).