2-(4-hydroxy-2,2-dimethyloxan-4-yl)ethyl-[(4-hydroxy-3-methoxyphenyl)methyl]azanium

C17H28NO4+ — CID 4979378

IUPAC2-(4-hydroxy-2,2-dimethyloxan-4-yl)ethyl-[(4-hydroxy-3-methoxyphenyl)methyl]azanium
SMILESCOc1cc(C[NH2+]CCC2(O)CCOC(C)(C)C2)ccc1O
InChIInChI=1S/C17H27NO4/c1-16(2)12-17(20,7-9-22-16)6-8-18-11-13-4-5-14(19)15(10-13)21-3/h4-5,10,18-20H,6-9,11-12H2,1-3H3/p+1
InChIKeyAIWKOVBKHMBFLM-UHFFFAOYSA-O
MW310.41 g/mol
LogP1.17
Rot. Bonds6

About 2-(4-hydroxy-2,2-dimethyloxan-4-yl)ethyl-[(4-hydroxy-3-methoxyphenyl)methyl]azanium

2-(4-hydroxy-2,2-dimethyloxan-4-yl)ethyl-[(4-hydroxy-3-methoxyphenyl)methyl]azanium (PubChem CID 4979378) has the molecular formula C17H28NO4+ and a molecular weight of 310.41 g/mol. Its IUPAC name is 2-(4-hydroxy-2,2-dimethyloxan-4-yl)ethyl-[(4-hydroxy-3-methoxyphenyl)methyl]azanium.

Molecular Properties

Compound Name2-(4-hydroxy-2,2-dimethyloxan-4-yl)ethyl-[(4-hydroxy-3-methoxyphenyl)methyl]azanium
PubChem CID4979378
Molecular FormulaC17H28NO4+
Molecular Weight310.41 g/mol
Exact Mass310.20
IUPAC Name2-(4-hydroxy-2,2-dimethyloxan-4-yl)ethyl-[(4-hydroxy-3-methoxyphenyl)methyl]azanium
SMILESCOc1cc(C[NH2+]CCC2(O)CCOC(C)(C)C2)ccc1O
InChIInChI=1S/C17H27NO4/c1-16(2)12-17(20,7-9-22-16)6-8-18-11-13-4-5-14(19)15(10-13)21-3/h4-5,10,18-20H,6-9,11-12H2,1-3H3/p+1
InChIKeyAIWKOVBKHMBFLM-UHFFFAOYSA-O
XLogP1.17
TPSA75.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-hydroxy-2,2-dimethyloxan-4-yl)ethyl-[(4-hydroxy-3-methoxyphenyl)methyl]azanium with MolForge

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Related Compounds

2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl-[(4-hydroxy-3-methoxyphenyl)methyl]azanium
CID 7076776
4-[2-[(4-methoxyphenyl)methylamino]ethyl]-2,2-dimethyloxan-4-ol
CID 3105290
4-[[(1-hydroxycyclobutyl)methylamino]methyl]-2-methoxyphenol
CID 115978586
[(2S)-2-[(4S)-4-benzyl-2,2-dimethyloxan-4-yl]-3-hydroxypropyl]-[(3,4-dimethoxyphenyl)methyl]azanium
CID 7374760
4-[(4-iodophenyl)methyl]-2,2-dimethyloxan-4-ol
CID 65478285
2,2-dimethyl-4-(2-thiophen-3-ylethyl)oxan-4-ol
CID 65149154
4-[(4-chloro-3-fluorophenyl)methyl]-2,2-dimethyloxan-4-ol
CID 114012555
4-(iodomethyl)-2-methoxyphenol
CID 15255516
4-[(4-hydroxy-3-methoxyphenyl)methoxymethyl]-2-methoxyphenol
CID 22599015
4-(fluoromethyl)-2-methoxyphenol
CID 84650348
benzyl-[2-[(2S,4S)-2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethyl]azanium
CID 7102245
acetic acid;butane-2,3-dione;4-(hydroxymethyl)-2-methoxyphenol
CID 175343442

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-2,2-dimethyloxan-4-yl)ethyl-[(4-hydroxy-3-methoxyphenyl)methyl]azanium?
The IUPAC name of 2-(4-hydroxy-2,2-dimethyloxan-4-yl)ethyl-[(4-hydroxy-3-methoxyphenyl)methyl]azanium (CID 4979378) is 2-(4-hydroxy-2,2-dimethyloxan-4-yl)ethyl-[(4-hydroxy-3-methoxyphenyl)methyl]azanium.
What is the SMILES notation for 2-(4-hydroxy-2,2-dimethyloxan-4-yl)ethyl-[(4-hydroxy-3-methoxyphenyl)methyl]azanium?
The canonical SMILES for 2-(4-hydroxy-2,2-dimethyloxan-4-yl)ethyl-[(4-hydroxy-3-methoxyphenyl)methyl]azanium is COc1cc(C[NH2+]CCC2(O)CCOC(C)(C)C2)ccc1O.
What is the InChIKey of 2-(4-hydroxy-2,2-dimethyloxan-4-yl)ethyl-[(4-hydroxy-3-methoxyphenyl)methyl]azanium?
The InChIKey is AIWKOVBKHMBFLM-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H27NO4/c1-16(2)12-17(20,7-9-22-16)6-8-18-11-13-4-5-14(19)15(10-13)21-3/h4-5,10,18-20H,6-9,11-12H2,1-3H3/p+1.
What are the key properties of 2-(4-hydroxy-2,2-dimethyloxan-4-yl)ethyl-[(4-hydroxy-3-methoxyphenyl)methyl]azanium?
2-(4-hydroxy-2,2-dimethyloxan-4-yl)ethyl-[(4-hydroxy-3-methoxyphenyl)methyl]azanium has a molecular weight of 310.41 g/mol, XLogP of 1.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-2,2-dimethyloxan-4-yl)ethyl-[(4-hydroxy-3-methoxyphenyl)methyl]azanium is sourced from PubChem (CID 4979378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).