2,6-bis[3-(4-chlorophenoxy)propyl]-1-methylpyridin-1-ium

C24H26Cl2NO2+ — CID 71604556

IUPAC2,6-bis[3-(4-chlorophenoxy)propyl]-1-methylpyridin-1-ium
SMILESC[n+]1c(CCCOc2ccc(Cl)cc2)cccc1CCCOc1ccc(Cl)cc1
InChIInChI=1S/C24H26Cl2NO2/c1-27-21(7-3-17-28-23-13-9-19(25)10-14-23)5-2-6-22(27)8-4-18-29-24-15-11-20(26)12-16-24/h2,5-6,9-16H,3-4,7-8,17-18H2,1H3/q+1
InChIKeyKVXDNUSQIINBHQ-UHFFFAOYSA-N
MW431.38 g/mol
LogP5.84
Rot. Bonds10

About 2,6-bis[3-(4-chlorophenoxy)propyl]-1-methylpyridin-1-ium

2,6-bis[3-(4-chlorophenoxy)propyl]-1-methylpyridin-1-ium (PubChem CID 71604556) has the molecular formula C24H26Cl2NO2+ and a molecular weight of 431.38 g/mol. Its IUPAC name is 2,6-bis[3-(4-chlorophenoxy)propyl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2,6-bis[3-(4-chlorophenoxy)propyl]-1-methylpyridin-1-ium
PubChem CID71604556
Molecular FormulaC24H26Cl2NO2+
Molecular Weight431.38 g/mol
Exact Mass430.13
IUPAC Name2,6-bis[3-(4-chlorophenoxy)propyl]-1-methylpyridin-1-ium
SMILESC[n+]1c(CCCOc2ccc(Cl)cc2)cccc1CCCOc1ccc(Cl)cc1
InChIInChI=1S/C24H26Cl2NO2/c1-27-21(7-3-17-28-23-13-9-19(25)10-14-23)5-2-6-22(27)8-4-18-29-24-15-11-20(26)12-16-24/h2,5-6,9-16H,3-4,7-8,17-18H2,1H3/q+1
InChIKeyKVXDNUSQIINBHQ-UHFFFAOYSA-N
XLogP5.84
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.38
LogP ≤ 55.84
H-Bond Donors ≤ 50
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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Related Compounds

3-(4-chlorophenoxy)propan-1-amine;hydrochloride
CID 53439626
3-[4-(4-chlorophenoxy)butoxy]propan-1-amine
CID 82352662
5-[4-(4-chlorophenoxy)butoxy]pentan-1-amine
CID 82353611
5-(4-chlorophenoxy)-N-methylpentan-1-amine
CID 62454431
2-(4-chlorophenoxy)ethyl 4-methylbenzoate
CID 126608900
3-[4-(4-chlorophenoxy)phenoxy]propan-1-amine
CID 154815318
O-[3-(4-chlorophenoxy)propyl]hydroxylamine;hydrochloride
CID 23437061
2-[10-(4-chlorophenoxy)decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 66764734
1-chloro-4-pent-4-ynoxybenzene
CID 15045663
1-chloro-4-[4-[4-(2-methoxyethoxy)phenyl]phenyl]benzene
CID 71108634
2-[3-(4-chlorophenoxy)propyl-ethylamino]ethanol
CID 60685925
3-[3-(4-chlorophenoxy)propyl-ethylamino]propan-1-ol
CID 115666232

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[3-(4-chlorophenoxy)propyl]-1-methylpyridin-1-ium?
The IUPAC name of 2,6-bis[3-(4-chlorophenoxy)propyl]-1-methylpyridin-1-ium (CID 71604556) is 2,6-bis[3-(4-chlorophenoxy)propyl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2,6-bis[3-(4-chlorophenoxy)propyl]-1-methylpyridin-1-ium?
The canonical SMILES for 2,6-bis[3-(4-chlorophenoxy)propyl]-1-methylpyridin-1-ium is C[n+]1c(CCCOc2ccc(Cl)cc2)cccc1CCCOc1ccc(Cl)cc1.
What is the InChIKey of 2,6-bis[3-(4-chlorophenoxy)propyl]-1-methylpyridin-1-ium?
The InChIKey is KVXDNUSQIINBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2NO2/c1-27-21(7-3-17-28-23-13-9-19(25)10-14-23)5-2-6-22(27)8-4-18-29-24-15-11-20(26)12-16-24/h2,5-6,9-16H,3-4,7-8,17-18H2,1H3/q+1.
What are the key properties of 2,6-bis[3-(4-chlorophenoxy)propyl]-1-methylpyridin-1-ium?
2,6-bis[3-(4-chlorophenoxy)propyl]-1-methylpyridin-1-ium has a molecular weight of 431.38 g/mol, XLogP of 5.84, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[3-(4-chlorophenoxy)propyl]-1-methylpyridin-1-ium is sourced from PubChem (CID 71604556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).