ethane;[4-[8-[(1-methylpyridin-1-ium-3-carbonyl)amino]octoxy]phenyl] 2,5-dichlorobenzoate

C30H37Cl2N2O4+ — CID 142204816

IUPACethane;[4-[8-[(1-methylpyridin-1-ium-3-carbonyl)amino]octoxy]phenyl] 2,5-dichlorobenzoate
SMILESCC.C[n+]1cccc(C(=O)NCCCCCCCCOc2ccc(OC(=O)c3cc(Cl)ccc3Cl)cc2)c1
InChIInChI=1S/C28H30Cl2N2O4.C2H6/c1-32-17-8-9-21(20-32)27(33)31-16-6-4-2-3-5-7-18-35-23-11-13-24(14-12-23)36-28(34)25-19-22(29)10-15-26(25)30;1-2/h8-15,17,19-20H,2-7,16,18H2,1H3;1-2H3/p+1
InChIKeyMWUGZHOIXKISFA-UHFFFAOYSA-O
MW560.54 g/mol
LogP7.21
Rot. Bonds13

About ethane;[4-[8-[(1-methylpyridin-1-ium-3-carbonyl)amino]octoxy]phenyl] 2,5-dichlorobenzoate

ethane;[4-[8-[(1-methylpyridin-1-ium-3-carbonyl)amino]octoxy]phenyl] 2,5-dichlorobenzoate (PubChem CID 142204816) has the molecular formula C30H37Cl2N2O4+ and a molecular weight of 560.54 g/mol. Its IUPAC name is ethane;[4-[8-[(1-methylpyridin-1-ium-3-carbonyl)amino]octoxy]phenyl] 2,5-dichlorobenzoate.

Molecular Properties

Compound Nameethane;[4-[8-[(1-methylpyridin-1-ium-3-carbonyl)amino]octoxy]phenyl] 2,5-dichlorobenzoate
PubChem CID142204816
Molecular FormulaC30H37Cl2N2O4+
Molecular Weight560.54 g/mol
Exact Mass559.21
IUPAC Nameethane;[4-[8-[(1-methylpyridin-1-ium-3-carbonyl)amino]octoxy]phenyl] 2,5-dichlorobenzoate
SMILESCC.C[n+]1cccc(C(=O)NCCCCCCCCOc2ccc(OC(=O)c3cc(Cl)ccc3Cl)cc2)c1
InChIInChI=1S/C28H30Cl2N2O4.C2H6/c1-32-17-8-9-21(20-32)27(33)31-16-6-4-2-3-5-7-18-35-23-11-13-24(14-12-23)36-28(34)25-19-22(29)10-15-26(25)30;1-2/h8-15,17,19-20H,2-7,16,18H2,1H3;1-2H3/p+1
InChIKeyMWUGZHOIXKISFA-UHFFFAOYSA-O
XLogP7.21
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.54
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[8-[(1-methylpyridin-1-ium-3-carbonyl)amino]octoxy]phenyl] 3,4-dichlorobenzoate iodide
CID 10189840
[4-[2-[8-[4-(3-chlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium;ethane
CID 142204932
N-[4-(4-chlorophenoxy)butyl]-3-iodobenzamide
CID 16567606
[4-[2-[8-[4-(2,4-dichlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium iodide
CID 10305652
4-chloro-N-[4-(4-chlorophenoxy)butyl]-3-nitrobenzamide
CID 16571869
N-[4-(4-chlorophenoxy)butyl]-4-(dimethylamino)benzamide
CID 24552497
methyl 4-[2-[(4-chlorobenzoyl)amino]ethoxy]benzoate
CID 14097617
2-chloro-N-[4-(4-chlorophenoxy)butyl]-5-(dimethylsulfamoyl)benzamide
CID 16567613
N-[3-[4-(4-chlorophenoxy)butylamino]-3-oxopropyl]-3-methylbenzamide
CID 18209020
N-[4-(4-chlorophenoxy)butyl]-3,4,5-triethoxybenzamide
CID 16571870
3-chloro-N-[2-(4-chloro-3-methylphenoxy)ethyl]benzamide
CID 113102716
4-butoxy-N-hexadecylbenzamide
CID 4936106

Frequently Asked Questions

What is the IUPAC name of ethane;[4-[8-[(1-methylpyridin-1-ium-3-carbonyl)amino]octoxy]phenyl] 2,5-dichlorobenzoate?
The IUPAC name of ethane;[4-[8-[(1-methylpyridin-1-ium-3-carbonyl)amino]octoxy]phenyl] 2,5-dichlorobenzoate (CID 142204816) is ethane;[4-[8-[(1-methylpyridin-1-ium-3-carbonyl)amino]octoxy]phenyl] 2,5-dichlorobenzoate.
What is the SMILES notation for ethane;[4-[8-[(1-methylpyridin-1-ium-3-carbonyl)amino]octoxy]phenyl] 2,5-dichlorobenzoate?
The canonical SMILES for ethane;[4-[8-[(1-methylpyridin-1-ium-3-carbonyl)amino]octoxy]phenyl] 2,5-dichlorobenzoate is CC.C[n+]1cccc(C(=O)NCCCCCCCCOc2ccc(OC(=O)c3cc(Cl)ccc3Cl)cc2)c1.
What is the InChIKey of ethane;[4-[8-[(1-methylpyridin-1-ium-3-carbonyl)amino]octoxy]phenyl] 2,5-dichlorobenzoate?
The InChIKey is MWUGZHOIXKISFA-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H30Cl2N2O4.C2H6/c1-32-17-8-9-21(20-32)27(33)31-16-6-4-2-3-5-7-18-35-23-11-13-24(14-12-23)36-28(34)25-19-22(29)10-15-26(25)30;1-2/h8-15,17,19-20H,2-7,16,18H2,1H3;1-2H3/p+1.
What are the key properties of ethane;[4-[8-[(1-methylpyridin-1-ium-3-carbonyl)amino]octoxy]phenyl] 2,5-dichlorobenzoate?
ethane;[4-[8-[(1-methylpyridin-1-ium-3-carbonyl)amino]octoxy]phenyl] 2,5-dichlorobenzoate has a molecular weight of 560.54 g/mol, XLogP of 7.21, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[4-[8-[(1-methylpyridin-1-ium-3-carbonyl)amino]octoxy]phenyl] 2,5-dichlorobenzoate is sourced from PubChem (CID 142204816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).