CID 159361504

C24H30B34INO5 — CID 159361504

IUPAC—
SMILESCOc1cccc(CCC(=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].[I-]
InChIInChI=1S/C24H30NO5.B34.HI/c1-25(2)11-10-17-13-21-23(30-15-29-21)24(28-4)22(17)20(25)14-18(26)9-8-16-6-5-7-19(12-16)27-3;1-19(2)28(20(3)4)32(27(17)18)34(31(25(13)14)26(15)16)33(29(21(5)6)22(7)8)30(23(9)10)24(11)12;/h5-7,12-13,20H,8-11,14-15H2,1-4H3;;1H/q+1;;/p-1
InChIKeyRKUHUTMDWRRWMQ-UHFFFAOYSA-M
MW907.02 g/mol
LogP-12.25
Rot. Bonds22

About CID 159361504

CID 159361504 (PubChem CID 159361504) has the molecular formula C24H30B34INO5 and a molecular weight of 907.02 g/mol.

Molecular Properties

Compound NameCID 159361504
PubChem CID159361504
Molecular FormulaC24H30B34INO5
Molecular Weight907.02 g/mol
Exact Mass913.43
IUPAC Name—
SMILESCOc1cccc(CCC(=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].[I-]
InChIInChI=1S/C24H30NO5.B34.HI/c1-25(2)11-10-17-13-21-23(30-15-29-21)24(28-4)22(17)20(25)14-18(26)9-8-16-6-5-7-19(12-16)27-3;1-19(2)28(20(3)4)32(27(17)18)34(31(25(13)14)26(15)16)33(29(21(5)6)22(7)8)30(23(9)10)24(11)12;/h5-7,12-13,20H,8-11,14-15H2,1-4H3;;1H/q+1;;/p-1
InChIKeyRKUHUTMDWRRWMQ-UHFFFAOYSA-M
XLogP-12.25
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms65
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500907.02
LogP ≤ 5-12.25
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

CID 159617680
CID 159617680
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
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
CID 160867346
CID 160867346
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-(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
5-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
CID 163332549
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
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
(2R)-1-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-phenylpropan-2-ol
CID 1426594
(NZ)-N-[1-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-(3-methoxyphenyl)propan-2-ylidene]hydroxylamine
CID 7078036

Frequently Asked Questions

What is the IUPAC name of CID 159361504?
The IUPAC name of CID 159361504 (CID 159361504) is not available.
What is the SMILES notation for CID 159361504?
The canonical SMILES for CID 159361504 is COc1cccc(CCC(=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].[I-].
What is the InChIKey of CID 159361504?
The InChIKey is RKUHUTMDWRRWMQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H30NO5.B34.HI/c1-25(2)11-10-17-13-21-23(30-15-29-21)24(28-4)22(17)20(25)14-18(26)9-8-16-6-5-7-19(12-16)27-3;1-19(2)28(20(3)4)32(27(17)18)34(31(25(13)14)26(15)16)33(29(21(5)6)22(7)8)30(23(9)10)24(11)12;/h5-7,12-13,20H,8-11,14-15H2,1-4H3;;1H/q+1;;/p-1.
What are the key properties of CID 159361504?
CID 159361504 has a molecular weight of 907.02 g/mol, XLogP of -12.25, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159361504 is sourced from PubChem (CID 159361504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).