1-(pentoxymethyl)pyridin-1-ium-4-carboxamide chloride

C12H19ClN2O2 — CID 11807386

IUPAC1-(pentoxymethyl)pyridin-1-ium-4-carboxamide chloride
SMILESCCCCCOC[n+]1ccc(C(N)=O)cc1.[Cl-]
InChIInChI=1S/C12H18N2O2.ClH/c1-2-3-4-9-16-10-14-7-5-11(6-8-14)12(13)15;/h5-8H,2-4,9-10H2,1H3,(H-,13,15);1H
InChIKeyBWVCQSNYISNGTC-UHFFFAOYSA-N
MW258.75 g/mol
LogP-1.76
Rot. Bonds7

About 1-(pentoxymethyl)pyridin-1-ium-4-carboxamide chloride

1-(pentoxymethyl)pyridin-1-ium-4-carboxamide chloride (PubChem CID 11807386) has the molecular formula C12H19ClN2O2 and a molecular weight of 258.75 g/mol. Its IUPAC name is 1-(pentoxymethyl)pyridin-1-ium-4-carboxamide chloride.

Molecular Properties

Compound Name1-(pentoxymethyl)pyridin-1-ium-4-carboxamide chloride
PubChem CID11807386
Molecular FormulaC12H19ClN2O2
Molecular Weight258.75 g/mol
Exact Mass258.11
IUPAC Name1-(pentoxymethyl)pyridin-1-ium-4-carboxamide chloride
SMILESCCCCCOC[n+]1ccc(C(N)=O)cc1.[Cl-]
InChIInChI=1S/C12H18N2O2.ClH/c1-2-3-4-9-16-10-14-7-5-11(6-8-14)12(13)15;/h5-8H,2-4,9-10H2,1H3,(H-,13,15);1H
InChIKeyBWVCQSNYISNGTC-UHFFFAOYSA-N
XLogP-1.76
TPSA56.20 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.75
LogP ≤ 5-1.76
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 1-(pentoxymethyl)pyridin-1-ium-4-carboxamide chloride?
The IUPAC name of 1-(pentoxymethyl)pyridin-1-ium-4-carboxamide chloride (CID 11807386) is 1-(pentoxymethyl)pyridin-1-ium-4-carboxamide chloride.
What is the SMILES notation for 1-(pentoxymethyl)pyridin-1-ium-4-carboxamide chloride?
The canonical SMILES for 1-(pentoxymethyl)pyridin-1-ium-4-carboxamide chloride is CCCCCOC[n+]1ccc(C(N)=O)cc1.[Cl-].
What is the InChIKey of 1-(pentoxymethyl)pyridin-1-ium-4-carboxamide chloride?
The InChIKey is BWVCQSNYISNGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2.ClH/c1-2-3-4-9-16-10-14-7-5-11(6-8-14)12(13)15;/h5-8H,2-4,9-10H2,1H3,(H-,13,15);1H.
What are the key properties of 1-(pentoxymethyl)pyridin-1-ium-4-carboxamide chloride?
1-(pentoxymethyl)pyridin-1-ium-4-carboxamide chloride has a molecular weight of 258.75 g/mol, XLogP of -1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pentoxymethyl)pyridin-1-ium-4-carboxamide chloride is sourced from PubChem (CID 11807386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).