CID 159617680

C24H30B58INO6 — CID 159617680

IUPAC—
SMILESCOc1ccc(OC)c(CC(=O)CC2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)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])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[I-]
InChIInChI=1S/C24H30NO6.B58.HI/c1-25(2)9-8-15-12-21-23(31-14-30-21)24(29-5)22(15)19(25)13-17(26)10-16-11-18(27-3)6-7-20(16)28-4;1-31(2)46(32(3)4)53(45(29)30)57(54(47(33(5)6)34(7)8)48(35(9)10)36(11)12)58(55(49(37(13)14)38(15)16)50(39(17)18)40(19)20)56(51(41(21)22)42(23)24)52(43(25)26)44(27)28;/h6-7,11-12,19H,8-10,13-14H2,1-5H3;;1H/q+1;;/p-1
InChIKeyAWPNYMTYEPMFSJ-UHFFFAOYSA-M
MW1182.50 g/mol
LogP-21.77
Rot. Bonds34

About CID 159617680

CID 159617680 (PubChem CID 159617680) has the molecular formula C24H30B58INO6 and a molecular weight of 1182.50 g/mol.

Molecular Properties

Compound NameCID 159617680
PubChem CID159617680
Molecular FormulaC24H30B58INO6
Molecular Weight1182.50 g/mol
Exact Mass1193.65
IUPAC Name—
SMILESCOc1ccc(OC)c(CC(=O)CC2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)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])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[I-]
InChIInChI=1S/C24H30NO6.B58.HI/c1-25(2)9-8-15-12-21-23(31-14-30-21)24(29-5)22(15)19(25)13-17(26)10-16-11-18(27-3)6-7-20(16)28-4;1-31(2)46(32(3)4)53(45(29)30)57(54(47(33(5)6)34(7)8)48(35(9)10)36(11)12)58(55(49(37(13)14)38(15)16)50(39(17)18)40(19)20)56(51(41(21)22)42(23)24)52(43(25)26)44(27)28;/h6-7,11-12,19H,8-10,13-14H2,1-5H3;;1H/q+1;;/p-1
InChIKeyAWPNYMTYEPMFSJ-UHFFFAOYSA-M
XLogP-21.77
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms90
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001182.50
LogP ≤ 5-21.77
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 159361504
CID 159361504
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CID 162243574
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CID 161234444
CID 160867346
CID 160867346
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
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-[(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
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-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-(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
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

Frequently Asked Questions

What is the IUPAC name of CID 159617680?
The IUPAC name of CID 159617680 (CID 159617680) is not available.
What is the SMILES notation for CID 159617680?
The canonical SMILES for CID 159617680 is COc1ccc(OC)c(CC(=O)CC2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)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])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[I-].
What is the InChIKey of CID 159617680?
The InChIKey is AWPNYMTYEPMFSJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H30NO6.B58.HI/c1-25(2)9-8-15-12-21-23(31-14-30-21)24(29-5)22(15)19(25)13-17(26)10-16-11-18(27-3)6-7-20(16)28-4;1-31(2)46(32(3)4)53(45(29)30)57(54(47(33(5)6)34(7)8)48(35(9)10)36(11)12)58(55(49(37(13)14)38(15)16)50(39(17)18)40(19)20)56(51(41(21)22)42(23)24)52(43(25)26)44(27)28;/h6-7,11-12,19H,8-10,13-14H2,1-5H3;;1H/q+1;;/p-1.
What are the key properties of CID 159617680?
CID 159617680 has a molecular weight of 1182.50 g/mol, XLogP of -21.77, 34 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159617680 is sourced from PubChem (CID 159617680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).