1-pyridin-1-ium-1-yldodecan-4-amine chloride

C17H31ClN2 — CID 90458315

IUPAC1-pyridin-1-ium-1-yldodecan-4-amine chloride
SMILESCCCCCCCCC(N)CCC[n+]1ccccc1.[Cl-]
InChIInChI=1S/C17H31N2.ClH/c1-2-3-4-5-6-8-12-17(18)13-11-16-19-14-9-7-10-15-19;/h7,9-10,14-15,17H,2-6,8,11-13,16,18H2,1H3;1H/q+1;/p-1
InChIKeyBDRBGPRMZSKCEY-UHFFFAOYSA-M
MW298.90 g/mol
LogP0.84
Rot. Bonds11

About 1-pyridin-1-ium-1-yldodecan-4-amine chloride

1-pyridin-1-ium-1-yldodecan-4-amine chloride (PubChem CID 90458315) has the molecular formula C17H31ClN2 and a molecular weight of 298.90 g/mol. Its IUPAC name is 1-pyridin-1-ium-1-yldodecan-4-amine chloride.

Molecular Properties

Compound Name1-pyridin-1-ium-1-yldodecan-4-amine chloride
PubChem CID90458315
Molecular FormulaC17H31ClN2
Molecular Weight298.90 g/mol
Exact Mass298.22
IUPAC Name1-pyridin-1-ium-1-yldodecan-4-amine chloride
SMILESCCCCCCCCC(N)CCC[n+]1ccccc1.[Cl-]
InChIInChI=1S/C17H31N2.ClH/c1-2-3-4-5-6-8-12-17(18)13-11-16-19-14-9-7-10-15-19;/h7,9-10,14-15,17H,2-6,8,11-13,16,18H2,1H3;1H/q+1;/p-1
InChIKeyBDRBGPRMZSKCEY-UHFFFAOYSA-M
XLogP0.84
TPSA29.90 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.90
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

1-hexadecylpyridin-1-ium;methanamine;chloride
CID 173138894
1-[(4S)-4-methylpentadecyl]pyridin-1-ium iodide
CID 44597377
1-dodecylpyridin-1-ium
CID 7718
1-hexadecylpyridin-1-ium
CID 159475499
1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium
CID 160827832
azane;1-docosylpyridin-1-ium;chloride;hydrochloride
CID 174856827
tris(1-decylpyridin-1-ium);tribromide
CID 174755610
1-hexadecylpyridin-1-ium;sulfanide
CID 86272743
1-tridecylpyridin-1-ium iodide
CID 71429526
1-tetradecylpyridin-1-ium;hydrobromide
CID 123133914
bis(1-octylpyridin-1-ium) dibromide
CID 159443545
1-hexadecylpyridin-1-ium;hydrochloride
CID 22717447

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-1-ium-1-yldodecan-4-amine chloride?
The IUPAC name of 1-pyridin-1-ium-1-yldodecan-4-amine chloride (CID 90458315) is 1-pyridin-1-ium-1-yldodecan-4-amine chloride.
What is the SMILES notation for 1-pyridin-1-ium-1-yldodecan-4-amine chloride?
The canonical SMILES for 1-pyridin-1-ium-1-yldodecan-4-amine chloride is CCCCCCCCC(N)CCC[n+]1ccccc1.[Cl-].
What is the InChIKey of 1-pyridin-1-ium-1-yldodecan-4-amine chloride?
The InChIKey is BDRBGPRMZSKCEY-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H31N2.ClH/c1-2-3-4-5-6-8-12-17(18)13-11-16-19-14-9-7-10-15-19;/h7,9-10,14-15,17H,2-6,8,11-13,16,18H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-pyridin-1-ium-1-yldodecan-4-amine chloride?
1-pyridin-1-ium-1-yldodecan-4-amine chloride has a molecular weight of 298.90 g/mol, XLogP of 0.84, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-1-ium-1-yldodecan-4-amine chloride is sourced from PubChem (CID 90458315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).