(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methyl-[(1R,2S)-2-methylcyclohexyl]azanium

C18H29INO2+ — CID 2236096

IUPAC(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methyl-[(1R,2S)-2-methylcyclohexyl]azanium
SMILESCOc1cc(C[NH2+][C@@H]2CCCC[C@@H]2C)cc(I)c1OC(C)C
InChIInChI=1S/C18H28INO2/c1-12(2)22-18-15(19)9-14(10-17(18)21-4)11-20-16-8-6-5-7-13(16)3/h9-10,12-13,16,20H,5-8,11H2,1-4H3/p+1/t13-,16+/m0/s1
InChIKeyXUEKKNSCRCBAOL-XJKSGUPXSA-O
MW418.34 g/mol
LogP3.73
Rot. Bonds6

About (3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methyl-[(1R,2S)-2-methylcyclohexyl]azanium

(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methyl-[(1R,2S)-2-methylcyclohexyl]azanium (PubChem CID 2236096) has the molecular formula C18H29INO2+ and a molecular weight of 418.34 g/mol. Its IUPAC name is (3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methyl-[(1R,2S)-2-methylcyclohexyl]azanium.

Molecular Properties

Compound Name(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methyl-[(1R,2S)-2-methylcyclohexyl]azanium
PubChem CID2236096
Molecular FormulaC18H29INO2+
Molecular Weight418.34 g/mol
Exact Mass418.12
IUPAC Name(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methyl-[(1R,2S)-2-methylcyclohexyl]azanium
SMILESCOc1cc(C[NH2+][C@@H]2CCCC[C@@H]2C)cc(I)c1OC(C)C
InChIInChI=1S/C18H28INO2/c1-12(2)22-18-15(19)9-14(10-17(18)21-4)11-20-16-8-6-5-7-13(16)3/h9-10,12-13,16,20H,5-8,11H2,1-4H3/p+1/t13-,16+/m0/s1
InChIKeyXUEKKNSCRCBAOL-XJKSGUPXSA-O
XLogP3.73
TPSA35.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.34
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methyl-[(1R,2S)-2-methylcyclohexyl]azanium with MolForge

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Related Compounds

(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methyl-[(1R,2R)-2-methylcyclohexyl]azanium
CID 2236098
(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methanol
CID 45371684
(4-methoxy-3-methylphenyl)methyl-[(1R,2S)-2-methylcyclohexyl]azanium
CID 7071650
(4-methoxy-3-methylphenyl)methyl-[(1S,2S)-2-methylcyclohexyl]azanium
CID 7071651
(3-chloro-4-methoxyphenyl)methyl-[(1R,2S)-2-methylcyclohexyl]azanium
CID 2237741
N-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-4-methyl-N-[(1S,2R)-2-methylcyclohexyl]benzenesulfonamide
CID 124807804
(4-methoxynaphthalen-1-yl)methyl-[(1R,2S)-2-methylcyclohexyl]azanium
CID 6944223
(3,4-dimethoxyphenyl)methyl-[(1R,2R,3R)-2,3-dimethylcyclohexyl]azanium
CID 11920159
[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-[(1R,2S)-2-methylcyclohexyl]azanium
CID 7998819
(3-bromo-4,5-dimethoxyphenyl)methyl-cyclooctylazanium
CID 8620910
(4-butan-2-yloxy-3-iodo-5-methoxyphenyl)methanol
CID 45371618
5-(fluoromethyl)-1-iodo-2,3-dimethoxybenzene
CID 118818993

Frequently Asked Questions

What is the IUPAC name of (3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methyl-[(1R,2S)-2-methylcyclohexyl]azanium?
The IUPAC name of (3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methyl-[(1R,2S)-2-methylcyclohexyl]azanium (CID 2236096) is (3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methyl-[(1R,2S)-2-methylcyclohexyl]azanium.
What is the SMILES notation for (3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methyl-[(1R,2S)-2-methylcyclohexyl]azanium?
The canonical SMILES for (3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methyl-[(1R,2S)-2-methylcyclohexyl]azanium is COc1cc(C[NH2+][C@@H]2CCCC[C@@H]2C)cc(I)c1OC(C)C.
What is the InChIKey of (3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methyl-[(1R,2S)-2-methylcyclohexyl]azanium?
The InChIKey is XUEKKNSCRCBAOL-XJKSGUPXSA-O. The full InChI is InChI=1S/C18H28INO2/c1-12(2)22-18-15(19)9-14(10-17(18)21-4)11-20-16-8-6-5-7-13(16)3/h9-10,12-13,16,20H,5-8,11H2,1-4H3/p+1/t13-,16+/m0/s1.
What are the key properties of (3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methyl-[(1R,2S)-2-methylcyclohexyl]azanium?
(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methyl-[(1R,2S)-2-methylcyclohexyl]azanium has a molecular weight of 418.34 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methyl-[(1R,2S)-2-methylcyclohexyl]azanium is sourced from PubChem (CID 2236096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).