CID 162219929

C28H37BI2N2NaO7 — CID 162219929

IUPAC—
SMILESCC(=O)OOC(C)=O.CC(=O)c1ccc(I)cc1.CC(NC1CC1)c1ccc(I)cc1.NC1CC1.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C11H14IN.C8H7IO.C4H6O4.C3H7N.C2H3BO2.Na/c1-8(13-11-6-7-11)9-2-4-10(12)5-3-9;1-6(10)7-2-4-8(9)5-3-7;1-3(5)7-8-4(2)6;4-3-1-2-3;1-2(4)5-3;/h2-5,8,11,13H,6-7H2,1H3;2-5H,1H3;1-2H3;3H,1-2,4H2;1H3;/q;;;;-1;+1
InChIKeyOLEHJFNGKLRQNL-UHFFFAOYSA-N
MW801.22 g/mol
LogP2.37
Rot. Bonds4

About CID 162219929

CID 162219929 (PubChem CID 162219929) has the molecular formula C28H37BI2N2NaO7 and a molecular weight of 801.22 g/mol.

Molecular Properties

Compound NameCID 162219929
PubChem CID162219929
Molecular FormulaC28H37BI2N2NaO7
Molecular Weight801.22 g/mol
Exact Mass801.07
IUPAC Name—
SMILESCC(=O)OOC(C)=O.CC(=O)c1ccc(I)cc1.CC(NC1CC1)c1ccc(I)cc1.NC1CC1.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C11H14IN.C8H7IO.C4H6O4.C3H7N.C2H3BO2.Na/c1-8(13-11-6-7-11)9-2-4-10(12)5-3-9;1-6(10)7-2-4-8(9)5-3-7;1-3(5)7-8-4(2)6;4-3-1-2-3;1-2(4)5-3;/h2-5,8,11,13H,6-7H2,1H3;2-5H,1H3;1-2H3;3H,1-2,4H2;1H3;/q;;;;-1;+1
InChIKeyOLEHJFNGKLRQNL-UHFFFAOYSA-N
XLogP2.37
TPSA134.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500801.22
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

4-[1-(4-iodophenyl)ethylamino]cyclohexane-1-carboxamide
CID 43791667
ethyl 4-[1-(4-iodophenyl)ethylamino]piperidine-1-carboxylate
CID 43766193
4-N-[1-(4-methoxyphenyl)ethyl]cyclohexane-1,4-diamine
CID 55062721
3-[1-(4-iodophenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 114083263
1-cyclopropyl-N-[1-(4-iodophenyl)ethyl]piperidin-4-amine
CID 43791309
N-[1-(4-iodophenyl)ethyl]-3-methoxycyclobutan-1-amine
CID 104584402
ethane;1-(4-iodophenyl)ethanone
CID 159760217
N-[1-(4-methylphenyl)ethyl]cyclopropanamine
CID 16771025
1-[4-[1-(4-propan-2-ylphenyl)ethylamino]piperidin-1-yl]ethanone
CID 43223361
1-[4-[(4-aminocyclohexyl)methylamino]phenyl]ethanone
CID 59230003
4-[1-(4-chlorophenyl)ethylamino]cyclohexane-1-carboxamide
CID 43748795
N-[1-(4-iodophenyl)ethyl]-3-methylcyclohexan-1-amine
CID 43775452

Frequently Asked Questions

What is the IUPAC name of CID 162219929?
The IUPAC name of CID 162219929 (CID 162219929) is not available.
What is the SMILES notation for CID 162219929?
The canonical SMILES for CID 162219929 is CC(=O)OOC(C)=O.CC(=O)c1ccc(I)cc1.CC(NC1CC1)c1ccc(I)cc1.NC1CC1.[B-]OC(C)=O.[Na+].
What is the InChIKey of CID 162219929?
The InChIKey is OLEHJFNGKLRQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14IN.C8H7IO.C4H6O4.C3H7N.C2H3BO2.Na/c1-8(13-11-6-7-11)9-2-4-10(12)5-3-9;1-6(10)7-2-4-8(9)5-3-7;1-3(5)7-8-4(2)6;4-3-1-2-3;1-2(4)5-3;/h2-5,8,11,13H,6-7H2,1H3;2-5H,1H3;1-2H3;3H,1-2,4H2;1H3;/q;;;;-1;+1.
What are the key properties of CID 162219929?
CID 162219929 has a molecular weight of 801.22 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162219929 is sourced from PubChem (CID 162219929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).