acetonitrile;3,4,5-trimethoxy-N-(1-methylpyridin-1-ium-3-yl)benzamide;iodide

C18H22IN3O4 — CID 139171955

IUPACacetonitrile;3,4,5-trimethoxy-N-(1-methylpyridin-1-ium-3-yl)benzamide;iodide
SMILESCC#N.COc1cc(C(=O)Nc2ccc[n+](C)c2)cc(OC)c1OC.[I-]
InChIInChI=1S/C16H18N2O4.C2H3N.HI/c1-18-7-5-6-12(10-18)17-16(19)11-8-13(20-2)15(22-4)14(9-11)21-3;1-2-3;/h5-10H,1-4H3;1H3;1H
InChIKeyNICACBQIMXQVCO-UHFFFAOYSA-N
MW471.30 g/mol
LogP-0.68
Rot. Bonds5

About acetonitrile;3,4,5-trimethoxy-N-(1-methylpyridin-1-ium-3-yl)benzamide;iodide

acetonitrile;3,4,5-trimethoxy-N-(1-methylpyridin-1-ium-3-yl)benzamide;iodide (PubChem CID 139171955) has the molecular formula C18H22IN3O4 and a molecular weight of 471.30 g/mol. Its IUPAC name is acetonitrile;3,4,5-trimethoxy-N-(1-methylpyridin-1-ium-3-yl)benzamide;iodide.

Molecular Properties

Compound Nameacetonitrile;3,4,5-trimethoxy-N-(1-methylpyridin-1-ium-3-yl)benzamide;iodide
PubChem CID139171955
Molecular FormulaC18H22IN3O4
Molecular Weight471.30 g/mol
Exact Mass471.07
IUPAC Nameacetonitrile;3,4,5-trimethoxy-N-(1-methylpyridin-1-ium-3-yl)benzamide;iodide
SMILESCC#N.COc1cc(C(=O)Nc2ccc[n+](C)c2)cc(OC)c1OC.[I-]
InChIInChI=1S/C16H18N2O4.C2H3N.HI/c1-18-7-5-6-12(10-18)17-16(19)11-8-13(20-2)15(22-4)14(9-11)21-3;1-2-3;/h5-10H,1-4H3;1H3;1H
InChIKeyNICACBQIMXQVCO-UHFFFAOYSA-N
XLogP-0.68
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.30
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3,4,5-trimethoxy-N-[3-[(3,4,5-trimethoxybenzoyl)amino]phenyl]benzamide
CID 4578304
N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-3,4,5-trimethoxybenzamide
CID 5167403
3,4,5-trimethoxy-N-(3-propan-2-yloxyphenyl)benzamide
CID 17154687
N-(4-chlorophenyl)-3,4,5-trimethoxybenzamide
CID 692739
N-(4-ethynylphenyl)-3,4,5-trimethoxybenzamide
CID 91398084
N-[4-(1-hydroxyethyl)phenyl]-3,4,5-trimethoxybenzamide
CID 91676904
3,4,5-trimethoxy-N-(3-methoxy-4-propan-2-yloxyphenyl)benzamide
CID 26435232
3,4,5-trimethoxy-N-[4-(3-methylanilino)phenyl]benzamide
CID 112985955
4-chloro-N-[3-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]phenyl]benzamide
CID 126231777
3,4,5-trimethoxy-N-[[3-[(4-methylbenzoyl)amino]phenyl]carbamoyl]benzamide
CID 58506929
4-methoxy-N-(3,4,5-trimethoxyphenyl)benzamide
CID 4198373
3,4,5-trimethoxy-N-(2-propan-2-yloxyphenyl)benzamide
CID 673819

Frequently Asked Questions

What is the IUPAC name of acetonitrile;3,4,5-trimethoxy-N-(1-methylpyridin-1-ium-3-yl)benzamide;iodide?
The IUPAC name of acetonitrile;3,4,5-trimethoxy-N-(1-methylpyridin-1-ium-3-yl)benzamide;iodide (CID 139171955) is acetonitrile;3,4,5-trimethoxy-N-(1-methylpyridin-1-ium-3-yl)benzamide;iodide.
What is the SMILES notation for acetonitrile;3,4,5-trimethoxy-N-(1-methylpyridin-1-ium-3-yl)benzamide;iodide?
The canonical SMILES for acetonitrile;3,4,5-trimethoxy-N-(1-methylpyridin-1-ium-3-yl)benzamide;iodide is CC#N.COc1cc(C(=O)Nc2ccc[n+](C)c2)cc(OC)c1OC.[I-].
What is the InChIKey of acetonitrile;3,4,5-trimethoxy-N-(1-methylpyridin-1-ium-3-yl)benzamide;iodide?
The InChIKey is NICACBQIMXQVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4.C2H3N.HI/c1-18-7-5-6-12(10-18)17-16(19)11-8-13(20-2)15(22-4)14(9-11)21-3;1-2-3;/h5-10H,1-4H3;1H3;1H.
What are the key properties of acetonitrile;3,4,5-trimethoxy-N-(1-methylpyridin-1-ium-3-yl)benzamide;iodide?
acetonitrile;3,4,5-trimethoxy-N-(1-methylpyridin-1-ium-3-yl)benzamide;iodide has a molecular weight of 471.30 g/mol, XLogP of -0.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;3,4,5-trimethoxy-N-(1-methylpyridin-1-ium-3-yl)benzamide;iodide is sourced from PubChem (CID 139171955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).