Ammonium, (m-(1,4-dihydro-3,5-dimethoxycarbonyl-2,6-dimethyl-4-pyridyl)phenyl)trimethyl-, iodide

C20H27IN2O4 — CID 48492

IUPAC[3-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]-trimethylazanium iodide
SMILESCC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC(=CC=C2)[N+](C)(C)C)C(=O)OC.[I-]
InChIInChI=1S/C20H26N2O4.HI/c1-12-16(19(23)25-6)18(17(13(2)21-12)20(24)26-7)14-9-8-10-15(11-14)22(3,4)5;/h8-11,18H,1-7H3;1H
InChIKeyVBOBWERYVCSQGP-UHFFFAOYSA-N
MW486.30 g/mol
LogP—
Rot. Bonds6

About Ammonium, (m-(1,4-dihydro-3,5-dimethoxycarbonyl-2,6-dimethyl-4-pyridyl)phenyl)trimethyl-, iodide

Ammonium, (m-(1,4-dihydro-3,5-dimethoxycarbonyl-2,6-dimethyl-4-pyridyl)phenyl)trimethyl-, iodide (PubChem CID 48492) has the molecular formula C20H27IN2O4 and a molecular weight of 486.30 g/mol. Its IUPAC name is [3-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]-trimethylazanium iodide.

Molecular Properties

Compound NameAmmonium, (m-(1,4-dihydro-3,5-dimethoxycarbonyl-2,6-dimethyl-4-pyridyl)phenyl)trimethyl-, iodide
PubChem CID48492
Molecular FormulaC20H27IN2O4
Molecular Weight486.30 g/mol
Exact Mass486.10
IUPAC Name[3-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]-trimethylazanium iodide
SMILESCC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC(=CC=C2)[N+](C)(C)C)C(=O)OC.[I-]
InChIInChI=1S/C20H26N2O4.HI/c1-12-16(19(23)25-6)18(17(13(2)21-12)20(24)26-7)14-9-8-10-15(11-14)22(3,4)5;/h8-11,18H,1-7H3;1H
InChIKeyVBOBWERYVCSQGP-UHFFFAOYSA-N
XLogP—
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity605

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 Ammonium, (m-(1,4-dihydro-3,5-dimethoxycarbonyl-2,6-dimethyl-4-pyridyl)phenyl)trimethyl-, iodide?
The IUPAC name of Ammonium, (m-(1,4-dihydro-3,5-dimethoxycarbonyl-2,6-dimethyl-4-pyridyl)phenyl)trimethyl-, iodide (CID 48492) is [3-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]-trimethylazanium iodide.
What is the SMILES notation for Ammonium, (m-(1,4-dihydro-3,5-dimethoxycarbonyl-2,6-dimethyl-4-pyridyl)phenyl)trimethyl-, iodide?
The canonical SMILES for Ammonium, (m-(1,4-dihydro-3,5-dimethoxycarbonyl-2,6-dimethyl-4-pyridyl)phenyl)trimethyl-, iodide is CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC(=CC=C2)[N+](C)(C)C)C(=O)OC.[I-].
What is the InChIKey of Ammonium, (m-(1,4-dihydro-3,5-dimethoxycarbonyl-2,6-dimethyl-4-pyridyl)phenyl)trimethyl-, iodide?
The InChIKey is VBOBWERYVCSQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4.HI/c1-12-16(19(23)25-6)18(17(13(2)21-12)20(24)26-7)14-9-8-10-15(11-14)22(3,4)5;/h8-11,18H,1-7H3;1H.
What are the key properties of Ammonium, (m-(1,4-dihydro-3,5-dimethoxycarbonyl-2,6-dimethyl-4-pyridyl)phenyl)trimethyl-, iodide?
Ammonium, (m-(1,4-dihydro-3,5-dimethoxycarbonyl-2,6-dimethyl-4-pyridyl)phenyl)trimethyl-, iodide has a molecular weight of 486.30 g/mol, XLogP of not available, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Ammonium, (m-(1,4-dihydro-3,5-dimethoxycarbonyl-2,6-dimethyl-4-pyridyl)phenyl)trimethyl-, iodide is sourced from PubChem (CID 48492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).