1-(2,3-dichloro-5-heptoxypent-2-enyl)quinolin-1-ium chloride

C21H28Cl3NO — CID 71349193

IUPAC1-(2,3-dichloro-5-heptoxypent-2-enyl)quinolin-1-ium chloride
SMILESCCCCCCCOCCC(Cl)=C(Cl)C[n+]1cccc2ccccc21.[Cl-]
InChIInChI=1S/C21H28Cl2NO.ClH/c1-2-3-4-5-8-15-25-16-13-19(22)20(23)17-24-14-9-11-18-10-6-7-12-21(18)24;/h6-7,9-12,14H,2-5,8,13,15-17H2,1H3;1H/q+1;/p-1
InChIKeyAHAGEUGJRMPTRN-UHFFFAOYSA-M
MW416.82 g/mol
LogP3.20
Rot. Bonds11

About 1-(2,3-dichloro-5-heptoxypent-2-enyl)quinolin-1-ium chloride

1-(2,3-dichloro-5-heptoxypent-2-enyl)quinolin-1-ium chloride (PubChem CID 71349193) has the molecular formula C21H28Cl3NO and a molecular weight of 416.82 g/mol. Its IUPAC name is 1-(2,3-dichloro-5-heptoxypent-2-enyl)quinolin-1-ium chloride.

Molecular Properties

Compound Name1-(2,3-dichloro-5-heptoxypent-2-enyl)quinolin-1-ium chloride
PubChem CID71349193
Molecular FormulaC21H28Cl3NO
Molecular Weight416.82 g/mol
Exact Mass415.12
IUPAC Name1-(2,3-dichloro-5-heptoxypent-2-enyl)quinolin-1-ium chloride
SMILESCCCCCCCOCCC(Cl)=C(Cl)C[n+]1cccc2ccccc21.[Cl-]
InChIInChI=1S/C21H28Cl2NO.ClH/c1-2-3-4-5-8-15-25-16-13-19(22)20(23)17-24-14-9-11-18-10-6-7-12-21(18)24;/h6-7,9-12,14H,2-5,8,13,15-17H2,1H3;1H/q+1;/p-1
InChIKeyAHAGEUGJRMPTRN-UHFFFAOYSA-M
XLogP3.20
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.82
LogP ≤ 53.20
H-Bond Donors ≤ 50
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-[[4-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]quinolin-1-ium
CID 19743819
1-[[4-[(2-ethoxy-3-hexadecoxypropoxy)methyl]phenyl]methyl]quinolin-1-ium
CID 19743831
[3-hexadecoxy-2-(2-methylpropoxy)propyl] 2-(quinolin-1-ium-1-ylmethyl)benzoate
CID 19743804
(3-dodecoxyphenyl) [4-(quinolin-1-ium-1-ylmethyl)phenyl] hydrogen phosphate
CID 70365131
octadecyl 4-(2-quinolin-1-ium-1-ylacetyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139742998
[(2S,4S)-4-(4-quinolin-1-ium-1-ylbutoxymethyl)thietan-2-yl]methyl N-octadecylcarbamate
CID 54075995
4-quinolin-1-ium-1-ylbutyl acetate
CID 68782899
1-pentoxypentane;1-phenylethenylbenzene
CID 174459575
[4-(4-quinolin-1-ium-1-ylbutoxymethyl)thietan-2-yl]methyl N-octadecylcarbamate bromide
CID 70342681
1-(11-quinolin-1-ium-1-ylundecyl)quinolin-1-ium
CID 11238482
3-heptoxy-1-phenylpropan-1-one
CID 116692052
1-(8-quinolin-1-ium-1-yloctyl)quinolin-1-ium dibromide
CID 54581375

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichloro-5-heptoxypent-2-enyl)quinolin-1-ium chloride?
The IUPAC name of 1-(2,3-dichloro-5-heptoxypent-2-enyl)quinolin-1-ium chloride (CID 71349193) is 1-(2,3-dichloro-5-heptoxypent-2-enyl)quinolin-1-ium chloride.
What is the SMILES notation for 1-(2,3-dichloro-5-heptoxypent-2-enyl)quinolin-1-ium chloride?
The canonical SMILES for 1-(2,3-dichloro-5-heptoxypent-2-enyl)quinolin-1-ium chloride is CCCCCCCOCCC(Cl)=C(Cl)C[n+]1cccc2ccccc21.[Cl-].
What is the InChIKey of 1-(2,3-dichloro-5-heptoxypent-2-enyl)quinolin-1-ium chloride?
The InChIKey is AHAGEUGJRMPTRN-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H28Cl2NO.ClH/c1-2-3-4-5-8-15-25-16-13-19(22)20(23)17-24-14-9-11-18-10-6-7-12-21(18)24;/h6-7,9-12,14H,2-5,8,13,15-17H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(2,3-dichloro-5-heptoxypent-2-enyl)quinolin-1-ium chloride?
1-(2,3-dichloro-5-heptoxypent-2-enyl)quinolin-1-ium chloride has a molecular weight of 416.82 g/mol, XLogP of 3.20, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichloro-5-heptoxypent-2-enyl)quinolin-1-ium chloride is sourced from PubChem (CID 71349193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).