CID 134998235

C19H23CrI2O6Sm — CID 134998235

IUPAC—
SMILESCOc1cc2c(cc1OC)[C@@H](CC[C](C)O)CCC2.I[Sm]I.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr]
InChIInChI=1S/C16H23O3.3CO.Cr.2HI.Sm/c1-11(17)7-8-12-5-4-6-13-9-15(18-2)16(19-3)10-14(12)13;3*1-2;;;;/h9-10,12,17H,4-8H2,1-3H3;;;;;2*1H;/q;;;;;;;+2/p-2/t12-;;;;;;;/m1......./s1
InChIKeyQWVJSVSRECQQPA-PXZIBHAUSA-L
MW803.55 g/mol
LogP5.48
Rot. Bonds5

About CID 134998235

CID 134998235 (PubChem CID 134998235) has the molecular formula C19H23CrI2O6Sm and a molecular weight of 803.55 g/mol.

Molecular Properties

Compound NameCID 134998235
PubChem CID134998235
Molecular FormulaC19H23CrI2O6Sm
Molecular Weight803.55 g/mol
Exact Mass804.82
IUPAC Name—
SMILESCOc1cc2c(cc1OC)[C@@H](CC[C](C)O)CCC2.I[Sm]I.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr]
InChIInChI=1S/C16H23O3.3CO.Cr.2HI.Sm/c1-11(17)7-8-12-5-4-6-13-9-15(18-2)16(19-3)10-14(12)13;3*1-2;;;;/h9-10,12,17H,4-8H2,1-3H3;;;;;2*1H;/q;;;;;;;+2/p-2/t12-;;;;;;;/m1......./s1
InChIKeyQWVJSVSRECQQPA-PXZIBHAUSA-L
XLogP5.48
TPSA98.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.55
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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1-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-4-methylpiperazine
CID 161491194
2-[(5R)-7,8-dimethoxy-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanol
CID 101496419
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CID 7157311
2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-1-pyrrolidin-1-ylethanone
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2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-1-piperidin-1-ylethanone
CID 25145905
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CID 101261637
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CID 46849743
2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-N-methylacetamide
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Frequently Asked Questions

What is the IUPAC name of CID 134998235?
The IUPAC name of CID 134998235 (CID 134998235) is not available.
What is the SMILES notation for CID 134998235?
The canonical SMILES for CID 134998235 is COc1cc2c(cc1OC)[C@@H](CC[C](C)O)CCC2.I[Sm]I.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr].
What is the InChIKey of CID 134998235?
The InChIKey is QWVJSVSRECQQPA-PXZIBHAUSA-L. The full InChI is InChI=1S/C16H23O3.3CO.Cr.2HI.Sm/c1-11(17)7-8-12-5-4-6-13-9-15(18-2)16(19-3)10-14(12)13;3*1-2;;;;/h9-10,12,17H,4-8H2,1-3H3;;;;;2*1H;/q;;;;;;;+2/p-2/t12-;;;;;;;/m1......./s1.
What are the key properties of CID 134998235?
CID 134998235 has a molecular weight of 803.55 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134998235 is sourced from PubChem (CID 134998235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).