(1R,3R,5R,7R)-5-(iodomethyl)-2,6-bis[(1S)-1-phenylethyl]-2-aza-6-azoniatricyclo[4.2.1.03,7]nonane

C24H30IN2+ — CID 11512739

IUPAC(1R,3R,5R,7R)-5-(iodomethyl)-2,6-bis[(1S)-1-phenylethyl]-2-aza-6-azoniatricyclo[4.2.1.03,7]nonane
SMILESC[C@@H](c1ccccc1)N1[C@@H]2C[C@@H]3[C@H]1C[C@H](CI)[N+]3([C@@H](C)c1ccccc1)C2
InChIInChI=1S/C24H30IN2/c1-17(19-9-5-3-6-10-19)26-21-13-24-23(26)14-22(15-25)27(24,16-21)18(2)20-11-7-4-8-12-20/h3-12,17-18,21-24H,13-16H2,1-2H3/q+1/t17-,18-,21+,22+,23+,24+,27?/m0/s1
InChIKeyXPOSJKXJCOYPGD-FDJORTONSA-N
MW473.42 g/mol
LogP5.36
Rot. Bonds5

About (1R,3R,5R,7R)-5-(iodomethyl)-2,6-bis[(1S)-1-phenylethyl]-2-aza-6-azoniatricyclo[4.2.1.03,7]nonane

(1R,3R,5R,7R)-5-(iodomethyl)-2,6-bis[(1S)-1-phenylethyl]-2-aza-6-azoniatricyclo[4.2.1.03,7]nonane (PubChem CID 11512739) has the molecular formula C24H30IN2+ and a molecular weight of 473.42 g/mol. Its IUPAC name is (1R,3R,5R,7R)-5-(iodomethyl)-2,6-bis[(1S)-1-phenylethyl]-2-aza-6-azoniatricyclo[4.2.1.03,7]nonane.

Molecular Properties

Compound Name(1R,3R,5R,7R)-5-(iodomethyl)-2,6-bis[(1S)-1-phenylethyl]-2-aza-6-azoniatricyclo[4.2.1.03,7]nonane
PubChem CID11512739
Molecular FormulaC24H30IN2+
Molecular Weight473.42 g/mol
Exact Mass473.14
IUPAC Name(1R,3R,5R,7R)-5-(iodomethyl)-2,6-bis[(1S)-1-phenylethyl]-2-aza-6-azoniatricyclo[4.2.1.03,7]nonane
SMILESC[C@@H](c1ccccc1)N1[C@@H]2C[C@@H]3[C@H]1C[C@H](CI)[N+]3([C@@H](C)c1ccccc1)C2
InChIInChI=1S/C24H30IN2/c1-17(19-9-5-3-6-10-19)26-21-13-24-23(26)14-22(15-25)27(24,16-21)18(2)20-11-7-4-8-12-20/h3-12,17-18,21-24H,13-16H2,1-2H3/q+1/t17-,18-,21+,22+,23+,24+,27?/m0/s1
InChIKeyXPOSJKXJCOYPGD-FDJORTONSA-N
XLogP5.36
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.42
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,3R,5R,7R)-5-(iodomethyl)-2,6-bis[(1S)-1-phenylethyl]-2-aza-6-azoniatricyclo[4.2.1.03,7]nonane with MolForge

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Related Compounds

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1-[(1R,2R)-1,2-diphenyl-2-pyrrolidin-1-ylethyl]pyrrolidine
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1,1'-[(1S,2S)-1,2-Diphenylethane-1,2-diyl]dipyrrolidine
CID 71419478
(2R)-1,2-dibenzyl-4-methyl-1,4-diazepane
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(2S)-1,2-dibenzyl-4-methyl-1,4-diazepane
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(2S)-1,2-dibenzyl-4-butyl-1,4-diazepane
CID 137644002
(2R)-1,2-dibenzyl-4-butyl-1,4-diazepane
CID 137649901
(2R)-1,2-dibenzyl-4-(3-methylbut-2-enyl)-1,4-diazepane
CID 137659705
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CID 115448
3,8-Dibenzyl-3,8-diazabicyclo[3.2.1]octane
CID 421177
(2S)-4-(2,5-difluorophenyl)-1-[(3S)-1-methylpyrrolidin-3-yl]-2-phenyl-2,5-dihydropyrrole
CID 141082928

Frequently Asked Questions

What is the IUPAC name of (1R,3R,5R,7R)-5-(iodomethyl)-2,6-bis[(1S)-1-phenylethyl]-2-aza-6-azoniatricyclo[4.2.1.03,7]nonane?
The IUPAC name of (1R,3R,5R,7R)-5-(iodomethyl)-2,6-bis[(1S)-1-phenylethyl]-2-aza-6-azoniatricyclo[4.2.1.03,7]nonane (CID 11512739) is (1R,3R,5R,7R)-5-(iodomethyl)-2,6-bis[(1S)-1-phenylethyl]-2-aza-6-azoniatricyclo[4.2.1.03,7]nonane.
What is the SMILES notation for (1R,3R,5R,7R)-5-(iodomethyl)-2,6-bis[(1S)-1-phenylethyl]-2-aza-6-azoniatricyclo[4.2.1.03,7]nonane?
The canonical SMILES for (1R,3R,5R,7R)-5-(iodomethyl)-2,6-bis[(1S)-1-phenylethyl]-2-aza-6-azoniatricyclo[4.2.1.03,7]nonane is C[C@@H](c1ccccc1)N1[C@@H]2C[C@@H]3[C@H]1C[C@H](CI)[N+]3([C@@H](C)c1ccccc1)C2.
What is the InChIKey of (1R,3R,5R,7R)-5-(iodomethyl)-2,6-bis[(1S)-1-phenylethyl]-2-aza-6-azoniatricyclo[4.2.1.03,7]nonane?
The InChIKey is XPOSJKXJCOYPGD-FDJORTONSA-N. The full InChI is InChI=1S/C24H30IN2/c1-17(19-9-5-3-6-10-19)26-21-13-24-23(26)14-22(15-25)27(24,16-21)18(2)20-11-7-4-8-12-20/h3-12,17-18,21-24H,13-16H2,1-2H3/q+1/t17-,18-,21+,22+,23+,24+,27?/m0/s1.
What are the key properties of (1R,3R,5R,7R)-5-(iodomethyl)-2,6-bis[(1S)-1-phenylethyl]-2-aza-6-azoniatricyclo[4.2.1.03,7]nonane?
(1R,3R,5R,7R)-5-(iodomethyl)-2,6-bis[(1S)-1-phenylethyl]-2-aza-6-azoniatricyclo[4.2.1.03,7]nonane has a molecular weight of 473.42 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5R,7R)-5-(iodomethyl)-2,6-bis[(1S)-1-phenylethyl]-2-aza-6-azoniatricyclo[4.2.1.03,7]nonane is sourced from PubChem (CID 11512739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).