2-[5-(1-benzhydryltetrazol-5-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-6-yl]acetamide iodide

C28H29IN6O4 — CID 44656449

IUPAC2-[5-(1-benzhydryltetrazol-5-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-6-yl]acetamide iodide
SMILESCOc1c2c(cc3c1C(c1nnnn1C(c1ccccc1)c1ccccc1)[N+](C)(CC(N)=O)CC3)OCO2.[I-]
InChIInChI=1S/C28H28N6O4.HI/c1-34(16-22(29)35)14-13-20-15-21-26(38-17-37-21)27(36-2)23(20)25(34)28-30-31-32-33(28)24(18-9-5-3-6-10-18)19-11-7-4-8-12-19;/h3-12,15,24-25H,13-14,16-17H2,1-2H3,(H-,29,35);1H
InChIKeyQEYHKGNKGOYEEA-UHFFFAOYSA-N
MW640.48 g/mol
LogP-0.37
Rot. Bonds7

About 2-[5-(1-benzhydryltetrazol-5-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-6-yl]acetamide iodide

2-[5-(1-benzhydryltetrazol-5-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-6-yl]acetamide iodide (PubChem CID 44656449) has the molecular formula C28H29IN6O4 and a molecular weight of 640.48 g/mol. Its IUPAC name is 2-[5-(1-benzhydryltetrazol-5-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-6-yl]acetamide iodide.

Molecular Properties

Compound Name2-[5-(1-benzhydryltetrazol-5-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-6-yl]acetamide iodide
PubChem CID44656449
Molecular FormulaC28H29IN6O4
Molecular Weight640.48 g/mol
Exact Mass640.13
IUPAC Name2-[5-(1-benzhydryltetrazol-5-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-6-yl]acetamide iodide
SMILESCOc1c2c(cc3c1C(c1nnnn1C(c1ccccc1)c1ccccc1)[N+](C)(CC(N)=O)CC3)OCO2.[I-]
InChIInChI=1S/C28H28N6O4.HI/c1-34(16-22(29)35)14-13-20-15-21-26(38-17-37-21)27(36-2)23(20)25(34)28-30-31-32-33(28)24(18-9-5-3-6-10-18)19-11-7-4-8-12-19;/h3-12,15,24-25H,13-14,16-17H2,1-2H3,(H-,29,35);1H
InChIKeyQEYHKGNKGOYEEA-UHFFFAOYSA-N
XLogP-0.37
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.48
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-benzhydryltetrazol-5-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-6-yl]acetamide iodide?
The IUPAC name of 2-[5-(1-benzhydryltetrazol-5-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-6-yl]acetamide iodide (CID 44656449) is 2-[5-(1-benzhydryltetrazol-5-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-6-yl]acetamide iodide.
What is the SMILES notation for 2-[5-(1-benzhydryltetrazol-5-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-6-yl]acetamide iodide?
The canonical SMILES for 2-[5-(1-benzhydryltetrazol-5-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-6-yl]acetamide iodide is COc1c2c(cc3c1C(c1nnnn1C(c1ccccc1)c1ccccc1)[N+](C)(CC(N)=O)CC3)OCO2.[I-].
What is the InChIKey of 2-[5-(1-benzhydryltetrazol-5-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-6-yl]acetamide iodide?
The InChIKey is QEYHKGNKGOYEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O4.HI/c1-34(16-22(29)35)14-13-20-15-21-26(38-17-37-21)27(36-2)23(20)25(34)28-30-31-32-33(28)24(18-9-5-3-6-10-18)19-11-7-4-8-12-19;/h3-12,15,24-25H,13-14,16-17H2,1-2H3,(H-,29,35);1H.
What are the key properties of 2-[5-(1-benzhydryltetrazol-5-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-6-yl]acetamide iodide?
2-[5-(1-benzhydryltetrazol-5-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-6-yl]acetamide iodide has a molecular weight of 640.48 g/mol, XLogP of -0.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-benzhydryltetrazol-5-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-6-yl]acetamide iodide is sourced from PubChem (CID 44656449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).