CID 162243574

C25H32B43INO6 — CID 162243574

IUPAC—
SMILESCOc1ccc(CCC(=O)CC2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)c(OC)c1.[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])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[I-]
InChIInChI=1S/C25H32NO6.B43.HI/c1-26(2)11-10-17-12-22-24(32-15-31-22)25(30-5)23(17)20(26)13-18(27)8-6-16-7-9-19(28-3)14-21(16)29-4;1-23-34(22)40(35(24(2)3)25(4)5)43(41(36(26(6)7)27(8)9)37(28(10)11)29(12)13)42(38(30(14)15)31(16)17)39(32(18)19)33(20)21;/h7,9,12,14,20H,6,8,10-11,13,15H2,1-5H3;;1H/q+1;;/p-1
InChIKeyUUDGLQGTQZSUKH-UHFFFAOYSA-M
MW1034.35 g/mol
LogP-15.66
Rot. Bonds28

About CID 162243574

CID 162243574 (PubChem CID 162243574) has the molecular formula C25H32B43INO6 and a molecular weight of 1034.35 g/mol.

Molecular Properties

Compound NameCID 162243574
PubChem CID162243574
Molecular FormulaC25H32B43INO6
Molecular Weight1034.35 g/mol
Exact Mass1042.53
IUPAC Name—
SMILESCOc1ccc(CCC(=O)CC2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)c(OC)c1.[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])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[I-]
InChIInChI=1S/C25H32NO6.B43.HI/c1-26(2)11-10-17-12-22-24(32-15-31-22)25(30-5)23(17)20(26)13-18(27)8-6-16-7-9-19(28-3)14-21(16)29-4;1-23-34(22)40(35(24(2)3)25(4)5)43(41(36(26(6)7)27(8)9)37(28(10)11)29(12)13)42(38(30(14)15)31(16)17)39(32(18)19)33(20)21;/h7,9,12,14,20H,6,8,10-11,13,15H2,1-5H3;;1H/q+1;;/p-1
InChIKeyUUDGLQGTQZSUKH-UHFFFAOYSA-M
XLogP-15.66
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms76
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001034.35
LogP ≤ 5-15.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

CID 159617680
CID 159617680
CID 159361504
CID 159361504
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
CID 161234444
CID 161234444
CID 160867346
CID 160867346
4-(4-fluorophenyl)-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 59565136
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
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-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
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

Frequently Asked Questions

What is the IUPAC name of CID 162243574?
The IUPAC name of CID 162243574 (CID 162243574) is not available.
What is the SMILES notation for CID 162243574?
The canonical SMILES for CID 162243574 is COc1ccc(CCC(=O)CC2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)c(OC)c1.[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])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 162243574?
The InChIKey is UUDGLQGTQZSUKH-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H32NO6.B43.HI/c1-26(2)11-10-17-12-22-24(32-15-31-22)25(30-5)23(17)20(26)13-18(27)8-6-16-7-9-19(28-3)14-21(16)29-4;1-23-34(22)40(35(24(2)3)25(4)5)43(41(36(26(6)7)27(8)9)37(28(10)11)29(12)13)42(38(30(14)15)31(16)17)39(32(18)19)33(20)21;/h7,9,12,14,20H,6,8,10-11,13,15H2,1-5H3;;1H/q+1;;/p-1.
What are the key properties of CID 162243574?
CID 162243574 has a molecular weight of 1034.35 g/mol, XLogP of -15.66, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162243574 is sourced from PubChem (CID 162243574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).