4-[4-methoxy-3-[5-[5-[2-methoxy-5-(1-methylpyridin-1-ium-4-yl)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-1-methylpyridin-1-ium

C34H30N2O2S2+2 — CID 118118014

IUPAC4-[4-methoxy-3-[5-[5-[2-methoxy-5-(1-methylpyridin-1-ium-4-yl)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-1-methylpyridin-1-ium
SMILESCOc1ccc(-c2cc[n+](C)cc2)cc1-c1ccc(-c2ccc(-c3cc(-c4cc[n+](C)cc4)ccc3OC)s2)s1
InChIInChI=1S/C34H30N2O2S2/c1-35-17-13-23(14-18-35)25-5-7-29(37-3)27(21-25)31-9-11-33(39-31)34-12-10-32(40-34)28-22-26(6-8-30(28)38-4)24-15-19-36(2)20-16-24/h5-22H,1-4H3/q+2
InChIKeyJOBADNIBGHKCQK-UHFFFAOYSA-N
MW562.76 g/mol
LogP7.81
Rot. Bonds7

About 4-[4-methoxy-3-[5-[5-[2-methoxy-5-(1-methylpyridin-1-ium-4-yl)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-1-methylpyridin-1-ium

4-[4-methoxy-3-[5-[5-[2-methoxy-5-(1-methylpyridin-1-ium-4-yl)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-1-methylpyridin-1-ium (PubChem CID 118118014) has the molecular formula C34H30N2O2S2+2 and a molecular weight of 562.76 g/mol. Its IUPAC name is 4-[4-methoxy-3-[5-[5-[2-methoxy-5-(1-methylpyridin-1-ium-4-yl)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name4-[4-methoxy-3-[5-[5-[2-methoxy-5-(1-methylpyridin-1-ium-4-yl)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-1-methylpyridin-1-ium
PubChem CID118118014
Molecular FormulaC34H30N2O2S2+2
Molecular Weight562.76 g/mol
Exact Mass562.17
IUPAC Name4-[4-methoxy-3-[5-[5-[2-methoxy-5-(1-methylpyridin-1-ium-4-yl)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-1-methylpyridin-1-ium
SMILESCOc1ccc(-c2cc[n+](C)cc2)cc1-c1ccc(-c2ccc(-c3cc(-c4cc[n+](C)cc4)ccc3OC)s2)s1
InChIInChI=1S/C34H30N2O2S2/c1-35-17-13-23(14-18-35)25-5-7-29(37-3)27(21-25)31-9-11-33(39-31)34-12-10-32(40-34)28-22-26(6-8-30(28)38-4)24-15-19-36(2)20-16-24/h5-22H,1-4H3/q+2
InChIKeyJOBADNIBGHKCQK-UHFFFAOYSA-N
XLogP7.81
TPSA26.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.76
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methoxy-3-[5-[5-[2-methoxy-5-(1-methylpyridin-1-ium-4-yl)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-1-methylpyridin-1-ium?
The IUPAC name of 4-[4-methoxy-3-[5-[5-[2-methoxy-5-(1-methylpyridin-1-ium-4-yl)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-1-methylpyridin-1-ium (CID 118118014) is 4-[4-methoxy-3-[5-[5-[2-methoxy-5-(1-methylpyridin-1-ium-4-yl)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-1-methylpyridin-1-ium.
What is the SMILES notation for 4-[4-methoxy-3-[5-[5-[2-methoxy-5-(1-methylpyridin-1-ium-4-yl)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-1-methylpyridin-1-ium?
The canonical SMILES for 4-[4-methoxy-3-[5-[5-[2-methoxy-5-(1-methylpyridin-1-ium-4-yl)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-1-methylpyridin-1-ium is COc1ccc(-c2cc[n+](C)cc2)cc1-c1ccc(-c2ccc(-c3cc(-c4cc[n+](C)cc4)ccc3OC)s2)s1.
What is the InChIKey of 4-[4-methoxy-3-[5-[5-[2-methoxy-5-(1-methylpyridin-1-ium-4-yl)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-1-methylpyridin-1-ium?
The InChIKey is JOBADNIBGHKCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N2O2S2/c1-35-17-13-23(14-18-35)25-5-7-29(37-3)27(21-25)31-9-11-33(39-31)34-12-10-32(40-34)28-22-26(6-8-30(28)38-4)24-15-19-36(2)20-16-24/h5-22H,1-4H3/q+2.
What are the key properties of 4-[4-methoxy-3-[5-[5-[2-methoxy-5-(1-methylpyridin-1-ium-4-yl)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-1-methylpyridin-1-ium?
4-[4-methoxy-3-[5-[5-[2-methoxy-5-(1-methylpyridin-1-ium-4-yl)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-1-methylpyridin-1-ium has a molecular weight of 562.76 g/mol, XLogP of 7.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methoxy-3-[5-[5-[2-methoxy-5-(1-methylpyridin-1-ium-4-yl)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-1-methylpyridin-1-ium is sourced from PubChem (CID 118118014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).