1-(1-chlorododecan-2-yl)quinolin-1-ium chloride

C21H31Cl2N — CID 18529280

IUPAC1-(1-chlorododecan-2-yl)quinolin-1-ium chloride
SMILESCCCCCCCCCCC(CCl)[n+]1cccc2ccccc21.[Cl-]
InChIInChI=1S/C21H31ClN.ClH/c1-2-3-4-5-6-7-8-9-15-20(18-22)23-17-12-14-19-13-10-11-16-21(19)23;/h10-14,16-17,20H,2-9,15,18H2,1H3;1H/q+1;/p-1
InChIKeyPQPCZGIMMUOSAV-UHFFFAOYSA-M
MW368.39 g/mol
LogP3.44
Rot. Bonds11

About 1-(1-chlorododecan-2-yl)quinolin-1-ium chloride

1-(1-chlorododecan-2-yl)quinolin-1-ium chloride (PubChem CID 18529280) has the molecular formula C21H31Cl2N and a molecular weight of 368.39 g/mol. Its IUPAC name is 1-(1-chlorododecan-2-yl)quinolin-1-ium chloride.

Molecular Properties

Compound Name1-(1-chlorododecan-2-yl)quinolin-1-ium chloride
PubChem CID18529280
Molecular FormulaC21H31Cl2N
Molecular Weight368.39 g/mol
Exact Mass367.18
IUPAC Name1-(1-chlorododecan-2-yl)quinolin-1-ium chloride
SMILESCCCCCCCCCCC(CCl)[n+]1cccc2ccccc21.[Cl-]
InChIInChI=1S/C21H31ClN.ClH/c1-2-3-4-5-6-7-8-9-15-20(18-22)23-17-12-14-19-13-10-11-16-21(19)23;/h10-14,16-17,20H,2-9,15,18H2,1H3;1H/q+1;/p-1
InChIKeyPQPCZGIMMUOSAV-UHFFFAOYSA-M
XLogP3.44
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

1-nonan-3-yl-2-propan-2-ylpyridin-1-ium
CID 54158139
1-nonan-3-yl-2-propan-2-ylpyridin-1-ium bromide
CID 70607353
1-chlorooctan-2-ylbenzene
CID 66033446
azane;1-octadecan-9-ylpyridin-1-ium;chloride
CID 173073424
1-heptacosan-13-ylpyridin-1-ium
CID 69395893
1-tetracosan-8-ylpyridin-1-ium
CID 69387406
1-tricosan-6-ylpyridin-1-ium
CID 69386357
1-octacosan-13-ylpyridin-1-ium
CID 69393150
1-phenyltellanyldodecyltellanylbenzene
CID 12661084
1-(2,3-dichloro-5-heptoxypent-2-enyl)quinolin-1-ium chloride
CID 71349193
1-chlorodecan-2-ylsulfanylbenzene
CID 24972409
1-octacosan-4-ylnaphthalene
CID 54149804

Frequently Asked Questions

What is the IUPAC name of 1-(1-chlorododecan-2-yl)quinolin-1-ium chloride?
The IUPAC name of 1-(1-chlorododecan-2-yl)quinolin-1-ium chloride (CID 18529280) is 1-(1-chlorododecan-2-yl)quinolin-1-ium chloride.
What is the SMILES notation for 1-(1-chlorododecan-2-yl)quinolin-1-ium chloride?
The canonical SMILES for 1-(1-chlorododecan-2-yl)quinolin-1-ium chloride is CCCCCCCCCCC(CCl)[n+]1cccc2ccccc21.[Cl-].
What is the InChIKey of 1-(1-chlorododecan-2-yl)quinolin-1-ium chloride?
The InChIKey is PQPCZGIMMUOSAV-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H31ClN.ClH/c1-2-3-4-5-6-7-8-9-15-20(18-22)23-17-12-14-19-13-10-11-16-21(19)23;/h10-14,16-17,20H,2-9,15,18H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(1-chlorododecan-2-yl)quinolin-1-ium chloride?
1-(1-chlorododecan-2-yl)quinolin-1-ium chloride has a molecular weight of 368.39 g/mol, XLogP of 3.44, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chlorododecan-2-yl)quinolin-1-ium chloride is sourced from PubChem (CID 18529280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).