1-(10-chlorodecyl)-N-octylpyridin-1-ium-3-amine chloride

C23H42Cl2N2 — CID 169435543

IUPAC1-(10-chlorodecyl)-N-octylpyridin-1-ium-3-amine chloride
SMILESCCCCCCCCNc1ccc[n+](CCCCCCCCCCCl)c1.[Cl-]
InChIInChI=1S/C23H42ClN2.ClH/c1-2-3-4-5-11-14-19-25-23-17-16-21-26(22-23)20-15-12-9-7-6-8-10-13-18-24;/h16-17,21-22,25H,2-15,18-20H2,1H3;1H/q+1;/p-1
InChIKeyPCHIXSVAWAQGQM-UHFFFAOYSA-M
MW417.51 g/mol
LogP4.11
Rot. Bonds18

About 1-(10-chlorodecyl)-N-octylpyridin-1-ium-3-amine chloride

1-(10-chlorodecyl)-N-octylpyridin-1-ium-3-amine chloride (PubChem CID 169435543) has the molecular formula C23H42Cl2N2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 1-(10-chlorodecyl)-N-octylpyridin-1-ium-3-amine chloride.

Molecular Properties

Compound Name1-(10-chlorodecyl)-N-octylpyridin-1-ium-3-amine chloride
PubChem CID169435543
Molecular FormulaC23H42Cl2N2
Molecular Weight417.51 g/mol
Exact Mass416.27
IUPAC Name1-(10-chlorodecyl)-N-octylpyridin-1-ium-3-amine chloride
SMILESCCCCCCCCNc1ccc[n+](CCCCCCCCCCCl)c1.[Cl-]
InChIInChI=1S/C23H42ClN2.ClH/c1-2-3-4-5-11-14-19-25-23-17-16-21-26(22-23)20-15-12-9-7-6-8-10-13-18-24;/h16-17,21-22,25H,2-15,18-20H2,1H3;1H/q+1;/p-1
InChIKeyPCHIXSVAWAQGQM-UHFFFAOYSA-M
XLogP4.11
TPSA15.91 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-heptyl-1-[12-[4-(heptylamino)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-amine
CID 3049376
[2-[3-(decylamino)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid
CID 25023877
3-methyl-1-nonadecylpyridin-1-ium
CID 69388390
1-tetradecyl-3-(1-tetradecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide
CID 118708472
1-dodecyl-3-propylpyridin-1-ium chloride
CID 171570452
[2-[3-(decylamino)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate
CID 25023876
N-nonadecylaniline
CID 54509054
1-butyl-3-methylpyridin-1-ium chloride
CID 19876500
1-decyl-3-ethylpyridin-1-ium;methanesulfonic acid
CID 175583411
1-hexyl-3-nonadecylpyridin-1-ium
CID 69397538
3-octyl-1-undecylpyridin-1-ium
CID 69390098
1-dodecyl-3-heptadecylpyridin-1-ium
CID 69396835

Frequently Asked Questions

What is the IUPAC name of 1-(10-chlorodecyl)-N-octylpyridin-1-ium-3-amine chloride?
The IUPAC name of 1-(10-chlorodecyl)-N-octylpyridin-1-ium-3-amine chloride (CID 169435543) is 1-(10-chlorodecyl)-N-octylpyridin-1-ium-3-amine chloride.
What is the SMILES notation for 1-(10-chlorodecyl)-N-octylpyridin-1-ium-3-amine chloride?
The canonical SMILES for 1-(10-chlorodecyl)-N-octylpyridin-1-ium-3-amine chloride is CCCCCCCCNc1ccc[n+](CCCCCCCCCCCl)c1.[Cl-].
What is the InChIKey of 1-(10-chlorodecyl)-N-octylpyridin-1-ium-3-amine chloride?
The InChIKey is PCHIXSVAWAQGQM-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H42ClN2.ClH/c1-2-3-4-5-11-14-19-25-23-17-16-21-26(22-23)20-15-12-9-7-6-8-10-13-18-24;/h16-17,21-22,25H,2-15,18-20H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(10-chlorodecyl)-N-octylpyridin-1-ium-3-amine chloride?
1-(10-chlorodecyl)-N-octylpyridin-1-ium-3-amine chloride has a molecular weight of 417.51 g/mol, XLogP of 4.11, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(10-chlorodecyl)-N-octylpyridin-1-ium-3-amine chloride is sourced from PubChem (CID 169435543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).