[4-[8-[(1-methylpyridin-1-ium-3-carbonyl)amino]octoxy]phenyl] 3,4-dichlorobenzoate iodide

C28H31Cl2IN2O4 — CID 10189840

IUPAC[4-[8-[(1-methylpyridin-1-ium-3-carbonyl)amino]octoxy]phenyl] 3,4-dichlorobenzoate iodide
SMILESC[n+]1cccc(C(=O)NCCCCCCCCOc2ccc(OC(=O)c3ccc(Cl)c(Cl)c3)cc2)c1.[I-]
InChIInChI=1S/C28H30Cl2N2O4.HI/c1-32-17-8-9-22(20-32)27(33)31-16-6-4-2-3-5-7-18-35-23-11-13-24(14-12-23)36-28(34)21-10-15-25(29)26(30)19-21;/h8-15,17,19-20H,2-7,16,18H2,1H3;1H
InChIKeyQTTPRTPOFJUUDS-UHFFFAOYSA-N
MW657.38 g/mol
LogP3.19
Rot. Bonds13

About [4-[8-[(1-methylpyridin-1-ium-3-carbonyl)amino]octoxy]phenyl] 3,4-dichlorobenzoate iodide

[4-[8-[(1-methylpyridin-1-ium-3-carbonyl)amino]octoxy]phenyl] 3,4-dichlorobenzoate iodide (PubChem CID 10189840) has the molecular formula C28H31Cl2IN2O4 and a molecular weight of 657.38 g/mol. Its IUPAC name is [4-[8-[(1-methylpyridin-1-ium-3-carbonyl)amino]octoxy]phenyl] 3,4-dichlorobenzoate iodide.

Molecular Properties

Compound Name[4-[8-[(1-methylpyridin-1-ium-3-carbonyl)amino]octoxy]phenyl] 3,4-dichlorobenzoate iodide
PubChem CID10189840
Molecular FormulaC28H31Cl2IN2O4
Molecular Weight657.38 g/mol
Exact Mass656.07
IUPAC Name[4-[8-[(1-methylpyridin-1-ium-3-carbonyl)amino]octoxy]phenyl] 3,4-dichlorobenzoate iodide
SMILESC[n+]1cccc(C(=O)NCCCCCCCCOc2ccc(OC(=O)c3ccc(Cl)c(Cl)c3)cc2)c1.[I-]
InChIInChI=1S/C28H30Cl2N2O4.HI/c1-32-17-8-9-22(20-32)27(33)31-16-6-4-2-3-5-7-18-35-23-11-13-24(14-12-23)36-28(34)21-10-15-25(29)26(30)19-21;/h8-15,17,19-20H,2-7,16,18H2,1H3;1H
InChIKeyQTTPRTPOFJUUDS-UHFFFAOYSA-N
XLogP3.19
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.38
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;[4-[8-[(1-methylpyridin-1-ium-3-carbonyl)amino]octoxy]phenyl] 2,5-dichlorobenzoate
CID 142204816
3,4-dichloro-N-(5-chloropentyl)benzamide
CID 107320915
[4-[2-[8-[4-(3-chlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium;ethane
CID 142204932
4-butoxy-N-hexadecylbenzamide
CID 4936106
N-(4-acetamidobutyl)-3,4-dichlorobenzamide
CID 110358538
4-O-[2,4-dichloro-5-[4-(4-octoxyphenoxy)carbonylbenzoyl]oxyphenyl] 1-O-(4-octoxyphenyl) benzene-1,4-dicarboxylate
CID 101427828
N-[4-(3-chloro-4-hydroxyphenoxy)butyl]benzamide
CID 151448271
[4-(4-octoxyphenyl)phenyl] 3-chloro-4-pentoxybenzoate
CID 19847048
3,4-dichloro-N-[2-[2-(4-methylphenoxy)ethylamino]-2-oxoethyl]benzamide
CID 9366131
4-amino-N-[5-(4-aminophenoxy)pentyl]benzamide
CID 3026991
3,4-dichloro-N-[3-(methylamino)propyl]benzamide;hydrochloride
CID 119429508
4-O-[4-chloro-3-[4-(4-tetradecoxyphenoxy)carbonylbenzoyl]oxyphenyl] 1-O-(4-tetradecoxyphenyl) benzene-1,4-dicarboxylate
CID 102185339

Frequently Asked Questions

What is the IUPAC name of [4-[8-[(1-methylpyridin-1-ium-3-carbonyl)amino]octoxy]phenyl] 3,4-dichlorobenzoate iodide?
The IUPAC name of [4-[8-[(1-methylpyridin-1-ium-3-carbonyl)amino]octoxy]phenyl] 3,4-dichlorobenzoate iodide (CID 10189840) is [4-[8-[(1-methylpyridin-1-ium-3-carbonyl)amino]octoxy]phenyl] 3,4-dichlorobenzoate iodide.
What is the SMILES notation for [4-[8-[(1-methylpyridin-1-ium-3-carbonyl)amino]octoxy]phenyl] 3,4-dichlorobenzoate iodide?
The canonical SMILES for [4-[8-[(1-methylpyridin-1-ium-3-carbonyl)amino]octoxy]phenyl] 3,4-dichlorobenzoate iodide is C[n+]1cccc(C(=O)NCCCCCCCCOc2ccc(OC(=O)c3ccc(Cl)c(Cl)c3)cc2)c1.[I-].
What is the InChIKey of [4-[8-[(1-methylpyridin-1-ium-3-carbonyl)amino]octoxy]phenyl] 3,4-dichlorobenzoate iodide?
The InChIKey is QTTPRTPOFJUUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N2O4.HI/c1-32-17-8-9-22(20-32)27(33)31-16-6-4-2-3-5-7-18-35-23-11-13-24(14-12-23)36-28(34)21-10-15-25(29)26(30)19-21;/h8-15,17,19-20H,2-7,16,18H2,1H3;1H.
What are the key properties of [4-[8-[(1-methylpyridin-1-ium-3-carbonyl)amino]octoxy]phenyl] 3,4-dichlorobenzoate iodide?
[4-[8-[(1-methylpyridin-1-ium-3-carbonyl)amino]octoxy]phenyl] 3,4-dichlorobenzoate iodide has a molecular weight of 657.38 g/mol, XLogP of 3.19, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[8-[(1-methylpyridin-1-ium-3-carbonyl)amino]octoxy]phenyl] 3,4-dichlorobenzoate iodide is sourced from PubChem (CID 10189840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).