2-chloro-N-[(1-propylpyridin-1-ium-3-yl)methyl]-3-tetradecoxybenzamide iodide

C30H46ClIN2O2 — CID 19015408

IUPAC2-chloro-N-[(1-propylpyridin-1-ium-3-yl)methyl]-3-tetradecoxybenzamide iodide
SMILESCCCCCCCCCCCCCCOc1cccc(C(=O)NCc2ccc[n+](CCC)c2)c1Cl.[I-]
InChIInChI=1S/C30H45ClN2O2.HI/c1-3-5-6-7-8-9-10-11-12-13-14-15-23-35-28-20-16-19-27(29(28)31)30(34)32-24-26-18-17-22-33(25-26)21-4-2;/h16-20,22,25H,3-15,21,23-24H2,1-2H3;1H
InChIKeyYNPMRGBYDVIGOV-UHFFFAOYSA-N
MW629.07 g/mol
LogP5.05
Rot. Bonds19

About 2-chloro-N-[(1-propylpyridin-1-ium-3-yl)methyl]-3-tetradecoxybenzamide iodide

2-chloro-N-[(1-propylpyridin-1-ium-3-yl)methyl]-3-tetradecoxybenzamide iodide (PubChem CID 19015408) has the molecular formula C30H46ClIN2O2 and a molecular weight of 629.07 g/mol. Its IUPAC name is 2-chloro-N-[(1-propylpyridin-1-ium-3-yl)methyl]-3-tetradecoxybenzamide iodide.

Molecular Properties

Compound Name2-chloro-N-[(1-propylpyridin-1-ium-3-yl)methyl]-3-tetradecoxybenzamide iodide
PubChem CID19015408
Molecular FormulaC30H46ClIN2O2
Molecular Weight629.07 g/mol
Exact Mass628.23
IUPAC Name2-chloro-N-[(1-propylpyridin-1-ium-3-yl)methyl]-3-tetradecoxybenzamide iodide
SMILESCCCCCCCCCCCCCCOc1cccc(C(=O)NCc2ccc[n+](CCC)c2)c1Cl.[I-]
InChIInChI=1S/C30H45ClN2O2.HI/c1-3-5-6-7-8-9-10-11-12-13-14-15-23-35-28-20-16-19-27(29(28)31)30(34)32-24-26-18-17-22-33(25-26)21-4-2;/h16-20,22,25H,3-15,21,23-24H2,1-2H3;1H
InChIKeyYNPMRGBYDVIGOV-UHFFFAOYSA-N
XLogP5.05
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.07
LogP ≤ 55.05
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'}

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Related Compounds

3-methoxy-N-[(1-propylpyridin-1-ium-3-yl)methyl]-4-tetradecoxybenzamide
CID 19015376
2-chloro-4-decoxy-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide
CID 19016387
N-[(3-chloro-4-dodecoxyphenyl)methyl]-2-methoxy-N-[(1-propylpyridin-1-ium-3-yl)methyl]benzamide iodide
CID 19014737
2-(2-chloro-3-tetradecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-4-yl)ethyl]acetamide
CID 19015086
N-[(1-ethylpyridin-1-ium-3-yl)methyl]-4-hexadecoxy-3-methoxybenzamide
CID 19015126
4-dodecoxy-3-methoxy-N-[(1-methylpyridin-1-ium-3-yl)methyl]benzamide
CID 19014684
3-tert-butyl-4-dodecoxy-N-[(1-methylpyridin-1-ium-3-yl)methyl]benzamide iodide
CID 19015268
(3,5-dimethoxy-4-tetradecoxyphenyl)methyl N-(2-methoxybenzoyl)-N-[(1-propylpyridin-1-ium-3-yl)methyl]carbamate iodide
CID 19015353
2-(4-dodecoxy-3-methoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-3-yl)ethyl]acetamide
CID 19014579
N-[(4-dodecoxy-3-methoxyphenyl)methyl]-1-propylpyridin-1-ium-4-carboxamide iodide
CID 19015279
N-(3-methoxy-4-tetradecoxybenzoyl)-1-propylpyridin-1-ium-3-carboxamide
CID 10032051
N-[(3-chloro-2-tetradecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-3-yl)methyl]-2-methoxybenzamide iodide
CID 19014661

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1-propylpyridin-1-ium-3-yl)methyl]-3-tetradecoxybenzamide iodide?
The IUPAC name of 2-chloro-N-[(1-propylpyridin-1-ium-3-yl)methyl]-3-tetradecoxybenzamide iodide (CID 19015408) is 2-chloro-N-[(1-propylpyridin-1-ium-3-yl)methyl]-3-tetradecoxybenzamide iodide.
What is the SMILES notation for 2-chloro-N-[(1-propylpyridin-1-ium-3-yl)methyl]-3-tetradecoxybenzamide iodide?
The canonical SMILES for 2-chloro-N-[(1-propylpyridin-1-ium-3-yl)methyl]-3-tetradecoxybenzamide iodide is CCCCCCCCCCCCCCOc1cccc(C(=O)NCc2ccc[n+](CCC)c2)c1Cl.[I-].
What is the InChIKey of 2-chloro-N-[(1-propylpyridin-1-ium-3-yl)methyl]-3-tetradecoxybenzamide iodide?
The InChIKey is YNPMRGBYDVIGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45ClN2O2.HI/c1-3-5-6-7-8-9-10-11-12-13-14-15-23-35-28-20-16-19-27(29(28)31)30(34)32-24-26-18-17-22-33(25-26)21-4-2;/h16-20,22,25H,3-15,21,23-24H2,1-2H3;1H.
What are the key properties of 2-chloro-N-[(1-propylpyridin-1-ium-3-yl)methyl]-3-tetradecoxybenzamide iodide?
2-chloro-N-[(1-propylpyridin-1-ium-3-yl)methyl]-3-tetradecoxybenzamide iodide has a molecular weight of 629.07 g/mol, XLogP of 5.05, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1-propylpyridin-1-ium-3-yl)methyl]-3-tetradecoxybenzamide iodide is sourced from PubChem (CID 19015408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).