CID 160867346

C22H26B25INO5 — CID 160867346

IUPAC—
SMILESCOc1ccccc1C(=O)CC1c2c(cc3c(c2OC)OCO3)CC[N+]1(C)C.[B][B]B(B([B])[B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[I-]
InChIInChI=1S/C22H26NO5.B25.HI/c1-23(2)10-9-14-11-19-21(28-13-27-19)22(26-4)20(14)16(23)12-17(24)15-7-5-6-8-18(15)25-3;1-14-21(15(2)3)24(20(12)13)25(22(16(4)5)17(6)7)23(18(8)9)19(10)11;/h5-8,11,16H,9-10,12-13H2,1-4H3;;1H/q+1;;/p-1
InChIKeyXURJNNGOLPCXJQ-UHFFFAOYSA-M
MW781.66 g/mol
LogP-9.14
Rot. Bonds16

About CID 160867346

CID 160867346 (PubChem CID 160867346) has the molecular formula C22H26B25INO5 and a molecular weight of 781.66 g/mol.

Molecular Properties

Compound NameCID 160867346
PubChem CID160867346
Molecular FormulaC22H26B25INO5
Molecular Weight781.66 g/mol
Exact Mass786.32
IUPAC Name—
SMILESCOc1ccccc1C(=O)CC1c2c(cc3c(c2OC)OCO3)CC[N+]1(C)C.[B][B]B(B([B])[B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[I-]
InChIInChI=1S/C22H26NO5.B25.HI/c1-23(2)10-9-14-11-19-21(28-13-27-19)22(26-4)20(14)16(23)12-17(24)15-7-5-6-8-18(15)25-3;1-14-21(15(2)3)24(20(12)13)25(22(16(4)5)17(6)7)23(18(8)9)19(10)11;/h5-8,11,16H,9-10,12-13H2,1-4H3;;1H/q+1;;/p-1
InChIKeyXURJNNGOLPCXJQ-UHFFFAOYSA-M
XLogP-9.14
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500781.66
LogP ≤ 5-9.14
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(hydroxymethyl)-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-1-(2-methoxyphenyl)ethanone iodide
CID 158075429
CID 161234444
CID 161234444
CID 159617680
CID 159617680
CID 162243574
CID 162243574
1-(2-hydroxy-5-methylphenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanone iodide
CID 44659806
CID 159361504
CID 159361504
1-(4-fluorophenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanone iodide
CID 44659572
1-(2,5-dichlorophenyl)-2-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanone
CID 1427575
1-(4-fluorophenyl)-2-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanone
CID 1403459
1-[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-phenylpropan-2-one
CID 1427581
2-[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-1-(4-methylsulfanylphenyl)ethanone
CID 1403276
4-(furan-2-yl)-1-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)but-3-en-2-one iodide
CID 71966068

Frequently Asked Questions

What is the IUPAC name of CID 160867346?
The IUPAC name of CID 160867346 (CID 160867346) is not available.
What is the SMILES notation for CID 160867346?
The canonical SMILES for CID 160867346 is COc1ccccc1C(=O)CC1c2c(cc3c(c2OC)OCO3)CC[N+]1(C)C.[B][B]B(B([B])[B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[I-].
What is the InChIKey of CID 160867346?
The InChIKey is XURJNNGOLPCXJQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H26NO5.B25.HI/c1-23(2)10-9-14-11-19-21(28-13-27-19)22(26-4)20(14)16(23)12-17(24)15-7-5-6-8-18(15)25-3;1-14-21(15(2)3)24(20(12)13)25(22(16(4)5)17(6)7)23(18(8)9)19(10)11;/h5-8,11,16H,9-10,12-13H2,1-4H3;;1H/q+1;;/p-1.
What are the key properties of CID 160867346?
CID 160867346 has a molecular weight of 781.66 g/mol, XLogP of -9.14, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160867346 is sourced from PubChem (CID 160867346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).