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

C34H47N2O2+ — CID 19924760

IUPACN-[2-(pyridin-1-ium-1-ylmethyl)phenyl]-2-(3-tetradecoxyphenyl)acetamide
SMILESCCCCCCCCCCCCCCOc1cccc(CC(=O)Nc2ccccc2C[n+]2ccccc2)c1
InChIInChI=1S/C34H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-18-26-38-32-22-19-20-30(27-32)28-34(37)35-33-23-15-14-21-31(33)29-36-24-16-13-17-25-36/h13-17,19-25,27H,2-12,18,26,28-29H2,1H3/p+1
InChIKeyDSRGQBRTJDETCH-UHFFFAOYSA-O
MW515.76 g/mol
LogP8.28
Rot. Bonds19

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

N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]-2-(3-tetradecoxyphenyl)acetamide (PubChem CID 19924760) has the molecular formula C34H47N2O2+ and a molecular weight of 515.76 g/mol. Its IUPAC name is N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]-2-(3-tetradecoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[2-(pyridin-1-ium-1-ylmethyl)phenyl]-2-(3-tetradecoxyphenyl)acetamide
PubChem CID19924760
Molecular FormulaC34H47N2O2+
Molecular Weight515.76 g/mol
Exact Mass515.36
IUPAC NameN-[2-(pyridin-1-ium-1-ylmethyl)phenyl]-2-(3-tetradecoxyphenyl)acetamide
SMILESCCCCCCCCCCCCCCOc1cccc(CC(=O)Nc2ccccc2C[n+]2ccccc2)c1
InChIInChI=1S/C34H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-18-26-38-32-22-19-20-30(27-32)28-34(37)35-33-23-15-14-21-31(33)29-36-24-16-13-17-25-36/h13-17,19-25,27H,2-12,18,26,28-29H2,1H3/p+1
InChIKeyDSRGQBRTJDETCH-UHFFFAOYSA-O
XLogP8.28
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.76
LogP ≤ 58.28
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 N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]-2-(3-tetradecoxyphenyl)acetamide?
The IUPAC name of N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]-2-(3-tetradecoxyphenyl)acetamide (CID 19924760) is N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]-2-(3-tetradecoxyphenyl)acetamide.
What is the SMILES notation for N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]-2-(3-tetradecoxyphenyl)acetamide?
The canonical SMILES for N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]-2-(3-tetradecoxyphenyl)acetamide is CCCCCCCCCCCCCCOc1cccc(CC(=O)Nc2ccccc2C[n+]2ccccc2)c1.
What is the InChIKey of N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]-2-(3-tetradecoxyphenyl)acetamide?
The InChIKey is DSRGQBRTJDETCH-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-18-26-38-32-22-19-20-30(27-32)28-34(37)35-33-23-15-14-21-31(33)29-36-24-16-13-17-25-36/h13-17,19-25,27H,2-12,18,26,28-29H2,1H3/p+1.
What are the key properties of N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]-2-(3-tetradecoxyphenyl)acetamide?
N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]-2-(3-tetradecoxyphenyl)acetamide has a molecular weight of 515.76 g/mol, XLogP of 8.28, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]-2-(3-tetradecoxyphenyl)acetamide is sourced from PubChem (CID 19924760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).