2-(4-chloro-3-tetradecoxyphenyl)-N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide

C34H46ClN2O2+ — CID 19924258

IUPAC2-(4-chloro-3-tetradecoxyphenyl)-N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide
SMILESCCCCCCCCCCCCCCOc1cc(CC(=O)Nc2ccccc2C[n+]2ccccc2)ccc1Cl
InChIInChI=1S/C34H45ClN2O2/c1-2-3-4-5-6-7-8-9-10-11-12-18-25-39-33-26-29(21-22-31(33)35)27-34(38)36-32-20-15-14-19-30(32)28-37-23-16-13-17-24-37/h13-17,19-24,26H,2-12,18,25,27-28H2,1H3/p+1
InChIKeyKYRWZVAEHCTXMF-UHFFFAOYSA-O
MW550.21 g/mol
LogP8.94
Rot. Bonds19

About 2-(4-chloro-3-tetradecoxyphenyl)-N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide

2-(4-chloro-3-tetradecoxyphenyl)-N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide (PubChem CID 19924258) has the molecular formula C34H46ClN2O2+ and a molecular weight of 550.21 g/mol. Its IUPAC name is 2-(4-chloro-3-tetradecoxyphenyl)-N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-tetradecoxyphenyl)-N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide
PubChem CID19924258
Molecular FormulaC34H46ClN2O2+
Molecular Weight550.21 g/mol
Exact Mass549.32
IUPAC Name2-(4-chloro-3-tetradecoxyphenyl)-N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide
SMILESCCCCCCCCCCCCCCOc1cc(CC(=O)Nc2ccccc2C[n+]2ccccc2)ccc1Cl
InChIInChI=1S/C34H45ClN2O2/c1-2-3-4-5-6-7-8-9-10-11-12-18-25-39-33-26-29(21-22-31(33)35)27-34(38)36-32-20-15-14-19-30(32)28-37-23-16-13-17-24-37/h13-17,19-24,26H,2-12,18,25,27-28H2,1H3/p+1
InChIKeyKYRWZVAEHCTXMF-UHFFFAOYSA-O
XLogP8.94
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.21
LogP ≤ 58.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-tert-butyl-4-tetradecoxyphenyl)-N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide
CID 19923672
2-(4-chloro-3-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57017045
2-(4-chloro-2-tetradecoxyphenyl)-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide
CID 19924799
2-(3-tert-butyl-4-tetradecoxyphenyl)-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide
CID 19925113
2-(4-methoxy-3-tetradecoxyphenyl)-N-[2-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide
CID 19924335
2-(3-chloro-4-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57081441
1-(2-chloro-4-tetradecoxyphenyl)-3-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]urea
CID 19923409
2-(3-tert-butyl-2-tetradecoxyphenyl)-N-[2-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]phenyl]acetamide
CID 19925249
2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide
CID 19924329
2-(4-chloro-3-dodecoxyphenyl)-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57273836
2-(4-methoxy-3-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57291304
2-(4-methoxy-2-tetradecoxyphenoxy)-N-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide
CID 19923487

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-tetradecoxyphenyl)-N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide?
The IUPAC name of 2-(4-chloro-3-tetradecoxyphenyl)-N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide (CID 19924258) is 2-(4-chloro-3-tetradecoxyphenyl)-N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide.
What is the SMILES notation for 2-(4-chloro-3-tetradecoxyphenyl)-N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide?
The canonical SMILES for 2-(4-chloro-3-tetradecoxyphenyl)-N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide is CCCCCCCCCCCCCCOc1cc(CC(=O)Nc2ccccc2C[n+]2ccccc2)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-tetradecoxyphenyl)-N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide?
The InChIKey is KYRWZVAEHCTXMF-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H45ClN2O2/c1-2-3-4-5-6-7-8-9-10-11-12-18-25-39-33-26-29(21-22-31(33)35)27-34(38)36-32-20-15-14-19-30(32)28-37-23-16-13-17-24-37/h13-17,19-24,26H,2-12,18,25,27-28H2,1H3/p+1.
What are the key properties of 2-(4-chloro-3-tetradecoxyphenyl)-N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide?
2-(4-chloro-3-tetradecoxyphenyl)-N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide has a molecular weight of 550.21 g/mol, XLogP of 8.94, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-tetradecoxyphenyl)-N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide is sourced from PubChem (CID 19924258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).