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

C34H46ClN2O2+ — CID 19924187

IUPAC2-(4-chloro-3-tetradecoxyphenyl)-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide
SMILESCCCCCCCCCCCCCCOc1cc(CC(=O)Nc2ccc(C[n+]3ccccc3)cc2)ccc1Cl
InChIInChI=1S/C34H45ClN2O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-25-39-33-26-30(19-22-32(33)35)27-34(38)36-31-20-17-29(18-21-31)28-37-23-14-13-15-24-37/h13-15,17-24,26H,2-12,16,25,27-28H2,1H3/p+1
InChIKeyIBRPNBBUIYUJDT-UHFFFAOYSA-O
MW550.21 g/mol
LogP8.94
Rot. Bonds19

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

2-(4-chloro-3-tetradecoxyphenyl)-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide (PubChem CID 19924187) has the molecular formula C34H46ClN2O2+ and a molecular weight of 550.21 g/mol. Its IUPAC name is 2-(4-chloro-3-tetradecoxyphenyl)-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-tetradecoxyphenyl)-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide
PubChem CID19924187
Molecular FormulaC34H46ClN2O2+
Molecular Weight550.21 g/mol
Exact Mass549.32
IUPAC Name2-(4-chloro-3-tetradecoxyphenyl)-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide
SMILESCCCCCCCCCCCCCCOc1cc(CC(=O)Nc2ccc(C[n+]3ccccc3)cc2)ccc1Cl
InChIInChI=1S/C34H45ClN2O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-25-39-33-26-30(19-22-32(33)35)27-34(38)36-31-20-17-29(18-21-31)28-37-23-14-13-15-24-37/h13-15,17-24,26H,2-12,16,25,27-28H2,1H3/p+1
InChIKeyIBRPNBBUIYUJDT-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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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-tetradecoxyphenyl)-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide?
The IUPAC name of 2-(4-chloro-3-tetradecoxyphenyl)-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide (CID 19924187) is 2-(4-chloro-3-tetradecoxyphenyl)-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide.
What is the SMILES notation for 2-(4-chloro-3-tetradecoxyphenyl)-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide?
The canonical SMILES for 2-(4-chloro-3-tetradecoxyphenyl)-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide is CCCCCCCCCCCCCCOc1cc(CC(=O)Nc2ccc(C[n+]3ccccc3)cc2)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-tetradecoxyphenyl)-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide?
The InChIKey is IBRPNBBUIYUJDT-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H45ClN2O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-25-39-33-26-30(19-22-32(33)35)27-34(38)36-31-20-17-29(18-21-31)28-37-23-14-13-15-24-37/h13-15,17-24,26H,2-12,16,25,27-28H2,1H3/p+1.
What are the key properties of 2-(4-chloro-3-tetradecoxyphenyl)-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide?
2-(4-chloro-3-tetradecoxyphenyl)-N-[4-(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-[4-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide is sourced from PubChem (CID 19924187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).