CID 161208603

C22H35BIN2O4+ — CID 161208603

IUPAC—
SMILESCC(=O)OC1C2CC3CC1CN(C3)C2.I.[B][N+]12CC3CC(C1)C(OC(C)=O)C(C3)C2
InChIInChI=1S/C11H17BNO2.C11H17NO2.HI/c1-7(14)15-11-9-2-8-3-10(11)6-13(12,4-8)5-9;1-7(13)14-11-9-2-8-3-10(11)6-12(4-8)5-9;/h8-11H,2-6H2,1H3;8-11H,2-6H2,1H3;1H/q+1;;
InChIKeyLWJGKQBZVDKRJR-UHFFFAOYSA-N
MW529.25 g/mol
LogP2.00
Rot. Bonds2

About CID 161208603

CID 161208603 (PubChem CID 161208603) has the molecular formula C22H35BIN2O4+ and a molecular weight of 529.25 g/mol.

Molecular Properties

Compound NameCID 161208603
PubChem CID161208603
Molecular FormulaC22H35BIN2O4+
Molecular Weight529.25 g/mol
Exact Mass529.17
IUPAC Name—
SMILESCC(=O)OC1C2CC3CC1CN(C3)C2.I.[B][N+]12CC3CC(C1)C(OC(C)=O)C(C3)C2
InChIInChI=1S/C11H17BNO2.C11H17NO2.HI/c1-7(14)15-11-9-2-8-3-10(11)6-13(12,4-8)5-9;1-7(13)14-11-9-2-8-3-10(11)6-12(4-8)5-9;/h8-11H,2-6H2,1H3;8-11H,2-6H2,1H3;1H/q+1;;
InChIKeyLWJGKQBZVDKRJR-UHFFFAOYSA-N
XLogP2.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.25
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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2-bicyclo[1.1.1]pentanyl acetate
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1-azatricyclo[3.3.1.13,7]decan-4-yl 5-pyridin-4-ylpyridine-3-carboxylate
CID 67181346
3-tetracyclo[5.3.1.12,6.04,9]dodecanyl acetate
CID 594790
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546
N-(1-azatricyclo[3.3.1.13,7]decan-4-ylmethylidene)hydroxylamine
CID 174744536
2-[(5R)-1-azatricyclo[3.3.1.13,7]decan-4-yl]acetaldehyde
CID 90441070
[(1R,3R,6R)-3-tricyclo[2.2.1.02,6]heptanyl] acetate
CID 853444
[(1R,7S)-9-tert-butyl-9-azabicyclo[5.3.1]undecan-11-yl] acetate
CID 46242326
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
[(1R,2R,4R,7R)-7-acetyloxy-2-bicyclo[2.2.1]heptanyl] acetate
CID 124895533
[(1S,3R,4R,5S,6S,8R,9R,10S)-5,9,10-triacetyloxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] acetate
CID 56653848

Frequently Asked Questions

What is the IUPAC name of CID 161208603?
The IUPAC name of CID 161208603 (CID 161208603) is not available.
What is the SMILES notation for CID 161208603?
The canonical SMILES for CID 161208603 is CC(=O)OC1C2CC3CC1CN(C3)C2.I.[B][N+]12CC3CC(C1)C(OC(C)=O)C(C3)C2.
What is the InChIKey of CID 161208603?
The InChIKey is LWJGKQBZVDKRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BNO2.C11H17NO2.HI/c1-7(14)15-11-9-2-8-3-10(11)6-13(12,4-8)5-9;1-7(13)14-11-9-2-8-3-10(11)6-12(4-8)5-9;/h8-11H,2-6H2,1H3;8-11H,2-6H2,1H3;1H/q+1;;.
What are the key properties of CID 161208603?
CID 161208603 has a molecular weight of 529.25 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161208603 is sourced from PubChem (CID 161208603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).