CID 161234444

C22H26B24INO5 — CID 161234444

IUPAC—
SMILESCOc1ccc(C(=O)CC2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)cc1.[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.B24.HI/c1-23(2)10-9-15-11-19-21(28-13-27-19)22(26-4)20(15)17(23)12-18(24)14-5-7-16(25-3)8-6-14;1-14(2)20(13)23(19(11)12)24(21(15(3)4)16(5)6)22(17(7)8)18(9)10;/h5-8,11,17H,9-10,12-13H2,1-4H3;;1H/q+1;;/p-1
InChIKeyNQZAWIGAFLQMES-UHFFFAOYSA-M
MW770.84 g/mol
LogP-8.76
Rot. Bonds15

About CID 161234444

CID 161234444 (PubChem CID 161234444) has the molecular formula C22H26B24INO5 and a molecular weight of 770.84 g/mol.

Molecular Properties

Compound NameCID 161234444
PubChem CID161234444
Molecular FormulaC22H26B24INO5
Molecular Weight770.84 g/mol
Exact Mass775.31
IUPAC Name—
SMILESCOc1ccc(C(=O)CC2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)cc1.[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.B24.HI/c1-23(2)10-9-15-11-19-21(28-13-27-19)22(26-4)20(15)17(23)12-18(24)14-5-7-16(25-3)8-6-14;1-14(2)20(13)23(19(11)12)24(21(15(3)4)16(5)6)22(17(7)8)18(9)10;/h5-8,11,17H,9-10,12-13H2,1-4H3;;1H/q+1;;/p-1
InChIKeyNQZAWIGAFLQMES-UHFFFAOYSA-M
XLogP-8.76
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500770.84
LogP ≤ 5-8.76
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

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
CID 159617680
CID 159617680
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
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
CID 159361504
CID 159361504
CID 160867346
CID 160867346
CID 162243574
CID 162243574
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-(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
4-(2-hydroxy-4-methoxyphenyl)-1-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)butan-2-one
CID 138624605
1-(4-bromophenyl)-3-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)propan-2-one iodide
CID 158217529
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

Frequently Asked Questions

What is the IUPAC name of CID 161234444?
The IUPAC name of CID 161234444 (CID 161234444) is not available.
What is the SMILES notation for CID 161234444?
The canonical SMILES for CID 161234444 is COc1ccc(C(=O)CC2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)cc1.[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 161234444?
The InChIKey is NQZAWIGAFLQMES-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H26NO5.B24.HI/c1-23(2)10-9-15-11-19-21(28-13-27-19)22(26-4)20(15)17(23)12-18(24)14-5-7-16(25-3)8-6-14;1-14(2)20(13)23(19(11)12)24(21(15(3)4)16(5)6)22(17(7)8)18(9)10;/h5-8,11,17H,9-10,12-13H2,1-4H3;;1H/q+1;;/p-1.
What are the key properties of CID 161234444?
CID 161234444 has a molecular weight of 770.84 g/mol, XLogP of -8.76, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161234444 is sourced from PubChem (CID 161234444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).