2-[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-1,1-bis(2-methoxyphenyl)ethanol iodide

C25H34INO3 — CID 68803551

IUPAC2-[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-1,1-bis(2-methoxyphenyl)ethanol iodide
SMILESCOc1ccccc1C(O)(CC1C[C@H]2CC[C@@H](C1)[N+]2(C)C)c1ccccc1OC.[I-]
InChIInChI=1S/C25H34NO3.HI/c1-26(2)19-13-14-20(26)16-18(15-19)17-25(27,21-9-5-7-11-23(21)28-3)22-10-6-8-12-24(22)29-4;/h5-12,18-20,27H,13-17H2,1-4H3;1H/q+1;/p-1/t18?,19-,20+;
InChIKeyIPMBYVCXJQRHLV-VXLMLQOVSA-M
MW523.46 g/mol
LogP1.35
Rot. Bonds6

About 2-[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-1,1-bis(2-methoxyphenyl)ethanol iodide

2-[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-1,1-bis(2-methoxyphenyl)ethanol iodide (PubChem CID 68803551) has the molecular formula C25H34INO3 and a molecular weight of 523.46 g/mol. Its IUPAC name is 2-[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-1,1-bis(2-methoxyphenyl)ethanol iodide.

Molecular Properties

Compound Name2-[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-1,1-bis(2-methoxyphenyl)ethanol iodide
PubChem CID68803551
Molecular FormulaC25H34INO3
Molecular Weight523.46 g/mol
Exact Mass523.16
IUPAC Name2-[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-1,1-bis(2-methoxyphenyl)ethanol iodide
SMILESCOc1ccccc1C(O)(CC1C[C@H]2CC[C@@H](C1)[N+]2(C)C)c1ccccc1OC.[I-]
InChIInChI=1S/C25H34NO3.HI/c1-26(2)19-13-14-20(26)16-18(15-19)17-25(27,21-9-5-7-11-23(21)28-3)22-10-6-8-12-24(22)29-4;/h5-12,18-20,27H,13-17H2,1-4H3;1H/q+1;/p-1/t18?,19-,20+;
InChIKeyIPMBYVCXJQRHLV-VXLMLQOVSA-M
XLogP1.35
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.46
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 65144771
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CID 591994
(2S)-2-(2-methoxyphenyl)butan-2-ol
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CID 606344
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CID 22284904
(2R)-2-(2-methoxyphenyl)but-3-en-2-ol
CID 124509510
3-[2,2-difluoro-2-(2-methoxyphenyl)ethyl]azetidine
CID 105484527
1-methoxy-2-[(4-propylcyclohexyl)methyl]benzene
CID 141394597
(2S)-1,1-bis(2-methoxyphenyl)propane-1,2-diol
CID 7707238
3-(2-methoxyphenyl)penta-1,4-diyn-3-ol
CID 11056360
1,1-bis(2,3-dimethoxyphenyl)ethanol
CID 126607821

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-1,1-bis(2-methoxyphenyl)ethanol iodide?
The IUPAC name of 2-[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-1,1-bis(2-methoxyphenyl)ethanol iodide (CID 68803551) is 2-[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-1,1-bis(2-methoxyphenyl)ethanol iodide.
What is the SMILES notation for 2-[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-1,1-bis(2-methoxyphenyl)ethanol iodide?
The canonical SMILES for 2-[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-1,1-bis(2-methoxyphenyl)ethanol iodide is COc1ccccc1C(O)(CC1C[C@H]2CC[C@@H](C1)[N+]2(C)C)c1ccccc1OC.[I-].
What is the InChIKey of 2-[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-1,1-bis(2-methoxyphenyl)ethanol iodide?
The InChIKey is IPMBYVCXJQRHLV-VXLMLQOVSA-M. The full InChI is InChI=1S/C25H34NO3.HI/c1-26(2)19-13-14-20(26)16-18(15-19)17-25(27,21-9-5-7-11-23(21)28-3)22-10-6-8-12-24(22)29-4;/h5-12,18-20,27H,13-17H2,1-4H3;1H/q+1;/p-1/t18?,19-,20+;.
What are the key properties of 2-[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-1,1-bis(2-methoxyphenyl)ethanol iodide?
2-[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-1,1-bis(2-methoxyphenyl)ethanol iodide has a molecular weight of 523.46 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-1,1-bis(2-methoxyphenyl)ethanol iodide is sourced from PubChem (CID 68803551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).