3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropyl)-1-methylpyridin-1-ium-3-yl]-2-methylphenyl]propan-1-amine

C35H41Cl2N2O3+ — CID 70270936

IUPAC3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropyl)-1-methylpyridin-1-ium-3-yl]-2-methylphenyl]propan-1-amine
SMILESCOCCCc1c(-c2ccc(C(CN)Cc3ccc(OCCOc4c(Cl)cc(C)cc4Cl)cc3)c(C)c2)ccc[n+]1C
InChIInChI=1S/C35H41Cl2N2O3/c1-24-19-32(36)35(33(37)20-24)42-18-17-41-29-12-9-26(10-13-29)22-28(23-38)30-14-11-27(21-25(30)2)31-7-5-15-39(3)34(31)8-6-16-40-4/h5,7,9-15,19-21,28H,6,8,16-18,22-23,38H2,1-4H3/q+1
InChIKeyUBHWNKNURNQEJF-UHFFFAOYSA-N
MW608.63 g/mol
LogP7.42
Rot. Bonds14

About 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropyl)-1-methylpyridin-1-ium-3-yl]-2-methylphenyl]propan-1-amine

3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropyl)-1-methylpyridin-1-ium-3-yl]-2-methylphenyl]propan-1-amine (PubChem CID 70270936) has the molecular formula C35H41Cl2N2O3+ and a molecular weight of 608.63 g/mol. Its IUPAC name is 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropyl)-1-methylpyridin-1-ium-3-yl]-2-methylphenyl]propan-1-amine.

Molecular Properties

Compound Name3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropyl)-1-methylpyridin-1-ium-3-yl]-2-methylphenyl]propan-1-amine
PubChem CID70270936
Molecular FormulaC35H41Cl2N2O3+
Molecular Weight608.63 g/mol
Exact Mass607.25
IUPAC Name3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropyl)-1-methylpyridin-1-ium-3-yl]-2-methylphenyl]propan-1-amine
SMILESCOCCCc1c(-c2ccc(C(CN)Cc3ccc(OCCOc4c(Cl)cc(C)cc4Cl)cc3)c(C)c2)ccc[n+]1C
InChIInChI=1S/C35H41Cl2N2O3/c1-24-19-32(36)35(33(37)20-24)42-18-17-41-29-12-9-26(10-13-29)22-28(23-38)30-14-11-27(21-25(30)2)31-7-5-15-39(3)34(31)8-6-16-40-4/h5,7,9-15,19-21,28H,6,8,16-18,22-23,38H2,1-4H3/q+1
InChIKeyUBHWNKNURNQEJF-UHFFFAOYSA-N
XLogP7.42
TPSA57.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.63
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropyl)-1-methylpyridin-1-ium-3-yl]-2-methylphenyl]propan-1-amine?
The IUPAC name of 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropyl)-1-methylpyridin-1-ium-3-yl]-2-methylphenyl]propan-1-amine (CID 70270936) is 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropyl)-1-methylpyridin-1-ium-3-yl]-2-methylphenyl]propan-1-amine.
What is the SMILES notation for 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropyl)-1-methylpyridin-1-ium-3-yl]-2-methylphenyl]propan-1-amine?
The canonical SMILES for 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropyl)-1-methylpyridin-1-ium-3-yl]-2-methylphenyl]propan-1-amine is COCCCc1c(-c2ccc(C(CN)Cc3ccc(OCCOc4c(Cl)cc(C)cc4Cl)cc3)c(C)c2)ccc[n+]1C.
What is the InChIKey of 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropyl)-1-methylpyridin-1-ium-3-yl]-2-methylphenyl]propan-1-amine?
The InChIKey is UBHWNKNURNQEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41Cl2N2O3/c1-24-19-32(36)35(33(37)20-24)42-18-17-41-29-12-9-26(10-13-29)22-28(23-38)30-14-11-27(21-25(30)2)31-7-5-15-39(3)34(31)8-6-16-40-4/h5,7,9-15,19-21,28H,6,8,16-18,22-23,38H2,1-4H3/q+1.
What are the key properties of 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropyl)-1-methylpyridin-1-ium-3-yl]-2-methylphenyl]propan-1-amine?
3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropyl)-1-methylpyridin-1-ium-3-yl]-2-methylphenyl]propan-1-amine has a molecular weight of 608.63 g/mol, XLogP of 7.42, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropyl)-1-methylpyridin-1-ium-3-yl]-2-methylphenyl]propan-1-amine is sourced from PubChem (CID 70270936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).