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

C36H50ClN2O2+ — CID 19924809

IUPAC2-(4-chloro-3-hexadecoxyphenyl)-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide
SMILESCCCCCCCCCCCCCCCCOc1cc(CC(=O)Nc2ccc(C[n+]3ccccc3)cc2)ccc1Cl
InChIInChI=1S/C36H49ClN2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-27-41-35-28-32(21-24-34(35)37)29-36(40)38-33-22-19-31(20-23-33)30-39-25-16-15-17-26-39/h15-17,19-26,28H,2-14,18,27,29-30H2,1H3/p+1
InChIKeyMTKDDPOPEFGNIS-UHFFFAOYSA-O
MW578.26 g/mol
LogP9.72
Rot. Bonds21

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

2-(4-chloro-3-hexadecoxyphenyl)-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide (PubChem CID 19924809) has the molecular formula C36H50ClN2O2+ and a molecular weight of 578.26 g/mol. Its IUPAC name is 2-(4-chloro-3-hexadecoxyphenyl)-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-hexadecoxyphenyl)-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide
PubChem CID19924809
Molecular FormulaC36H50ClN2O2+
Molecular Weight578.26 g/mol
Exact Mass577.36
IUPAC Name2-(4-chloro-3-hexadecoxyphenyl)-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide
SMILESCCCCCCCCCCCCCCCCOc1cc(CC(=O)Nc2ccc(C[n+]3ccccc3)cc2)ccc1Cl
InChIInChI=1S/C36H49ClN2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-27-41-35-28-32(21-24-34(35)37)29-36(40)38-33-22-19-31(20-23-33)30-39-25-16-15-17-26-39/h15-17,19-26,28H,2-14,18,27,29-30H2,1H3/p+1
InChIKeyMTKDDPOPEFGNIS-UHFFFAOYSA-O
XLogP9.72
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.26
LogP ≤ 59.72
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-hexadecoxyphenyl)-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide?
The IUPAC name of 2-(4-chloro-3-hexadecoxyphenyl)-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide (CID 19924809) is 2-(4-chloro-3-hexadecoxyphenyl)-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide.
What is the SMILES notation for 2-(4-chloro-3-hexadecoxyphenyl)-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide?
The canonical SMILES for 2-(4-chloro-3-hexadecoxyphenyl)-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide is CCCCCCCCCCCCCCCCOc1cc(CC(=O)Nc2ccc(C[n+]3ccccc3)cc2)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-hexadecoxyphenyl)-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide?
The InChIKey is MTKDDPOPEFGNIS-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H49ClN2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-27-41-35-28-32(21-24-34(35)37)29-36(40)38-33-22-19-31(20-23-33)30-39-25-16-15-17-26-39/h15-17,19-26,28H,2-14,18,27,29-30H2,1H3/p+1.
What are the key properties of 2-(4-chloro-3-hexadecoxyphenyl)-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide?
2-(4-chloro-3-hexadecoxyphenyl)-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide has a molecular weight of 578.26 g/mol, XLogP of 9.72, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-hexadecoxyphenyl)-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide is sourced from PubChem (CID 19924809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).