3-tert-butyl-4-dodecoxy-N-[(1-methylpyridin-1-ium-3-yl)methyl]benzamide iodide

C30H47IN2O2 — CID 19015268

IUPAC3-tert-butyl-4-dodecoxy-N-[(1-methylpyridin-1-ium-3-yl)methyl]benzamide iodide
SMILESCCCCCCCCCCCCOc1ccc(C(=O)NCc2ccc[n+](C)c2)cc1C(C)(C)C.[I-]
InChIInChI=1S/C30H46N2O2.HI/c1-6-7-8-9-10-11-12-13-14-15-21-34-28-19-18-26(22-27(28)30(2,3)4)29(33)31-23-25-17-16-20-32(5)24-25;/h16-20,22,24H,6-15,21,23H2,1-5H3;1H
InChIKeyCPTJICZRPBAYOV-UHFFFAOYSA-N
MW594.62 g/mol
LogP4.04
Rot. Bonds15

About 3-tert-butyl-4-dodecoxy-N-[(1-methylpyridin-1-ium-3-yl)methyl]benzamide iodide

3-tert-butyl-4-dodecoxy-N-[(1-methylpyridin-1-ium-3-yl)methyl]benzamide iodide (PubChem CID 19015268) has the molecular formula C30H47IN2O2 and a molecular weight of 594.62 g/mol. Its IUPAC name is 3-tert-butyl-4-dodecoxy-N-[(1-methylpyridin-1-ium-3-yl)methyl]benzamide iodide.

Molecular Properties

Compound Name3-tert-butyl-4-dodecoxy-N-[(1-methylpyridin-1-ium-3-yl)methyl]benzamide iodide
PubChem CID19015268
Molecular FormulaC30H47IN2O2
Molecular Weight594.62 g/mol
Exact Mass594.27
IUPAC Name3-tert-butyl-4-dodecoxy-N-[(1-methylpyridin-1-ium-3-yl)methyl]benzamide iodide
SMILESCCCCCCCCCCCCOc1ccc(C(=O)NCc2ccc[n+](C)c2)cc1C(C)(C)C.[I-]
InChIInChI=1S/C30H46N2O2.HI/c1-6-7-8-9-10-11-12-13-14-15-21-34-28-19-18-26(22-27(28)30(2,3)4)29(33)31-23-25-17-16-20-32(5)24-25;/h16-20,22,24H,6-15,21,23H2,1-5H3;1H
InChIKeyCPTJICZRPBAYOV-UHFFFAOYSA-N
XLogP4.04
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.62
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-tert-butyl-4-dodecoxy-N-[(1-methylpyridin-1-ium-3-yl)methyl]benzamide iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-tert-butyl-4-decoxy-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide
CID 19015305
4-dodecoxy-3-methoxy-N-[(1-methylpyridin-1-ium-3-yl)methyl]benzamide
CID 19014684
3-tert-butyl-4-dodecoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide iodide
CID 19014917
N-[(1-ethylpyridin-1-ium-3-yl)methyl]-4-hexadecoxy-3-methoxybenzamide
CID 19015126
3-methoxy-N-[(1-propylpyridin-1-ium-3-yl)methyl]-4-tetradecoxybenzamide
CID 19015376
2-(3-tert-butyl-4-hexadecoxyphenyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]acetamide
CID 19015212
2-(3-tert-butyl-4-decoxyphenoxy)-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]acetamide iodide
CID 19015364
N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide iodide
CID 19016323
N-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide iodide
CID 19015469
3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]-4-tetradecoxybenzamide iodide
CID 19015396
3-chloro-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-4-hexadecoxybenzamide iodide
CID 19015612
N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-2-chloro-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide iodide
CID 19016337

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-dodecoxy-N-[(1-methylpyridin-1-ium-3-yl)methyl]benzamide iodide?
The IUPAC name of 3-tert-butyl-4-dodecoxy-N-[(1-methylpyridin-1-ium-3-yl)methyl]benzamide iodide (CID 19015268) is 3-tert-butyl-4-dodecoxy-N-[(1-methylpyridin-1-ium-3-yl)methyl]benzamide iodide.
What is the SMILES notation for 3-tert-butyl-4-dodecoxy-N-[(1-methylpyridin-1-ium-3-yl)methyl]benzamide iodide?
The canonical SMILES for 3-tert-butyl-4-dodecoxy-N-[(1-methylpyridin-1-ium-3-yl)methyl]benzamide iodide is CCCCCCCCCCCCOc1ccc(C(=O)NCc2ccc[n+](C)c2)cc1C(C)(C)C.[I-].
What is the InChIKey of 3-tert-butyl-4-dodecoxy-N-[(1-methylpyridin-1-ium-3-yl)methyl]benzamide iodide?
The InChIKey is CPTJICZRPBAYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N2O2.HI/c1-6-7-8-9-10-11-12-13-14-15-21-34-28-19-18-26(22-27(28)30(2,3)4)29(33)31-23-25-17-16-20-32(5)24-25;/h16-20,22,24H,6-15,21,23H2,1-5H3;1H.
What are the key properties of 3-tert-butyl-4-dodecoxy-N-[(1-methylpyridin-1-ium-3-yl)methyl]benzamide iodide?
3-tert-butyl-4-dodecoxy-N-[(1-methylpyridin-1-ium-3-yl)methyl]benzamide iodide has a molecular weight of 594.62 g/mol, XLogP of 4.04, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-dodecoxy-N-[(1-methylpyridin-1-ium-3-yl)methyl]benzamide iodide is sourced from PubChem (CID 19015268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).