4-[2-[4-[5-(aminomethyl)-1-propylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]phenoxy]cyclohexa-2,4-diene-1-thione

C27H29N2O4S2+ — CID 22663533

About 4-[2-[4-[5-(aminomethyl)-1-propylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]phenoxy]cyclohexa-2,4-diene-1-thione

4-[2-[4-[5-(aminomethyl)-1-propylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]phenoxy]cyclohexa-2,4-diene-1-thione (PubChem CID 22663533) has the molecular formula C27H29N2O4S2+ and a molecular weight of 509.67 g/mol. Its IUPAC name is 4-[2-[4-[5-(aminomethyl)-1-propylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]phenoxy]cyclohexa-2,4-diene-1-thione.

Molecular Properties

• Compound Name: 4-[2-[4-[5-(aminomethyl)-1-propylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]phenoxy]cyclohexa-2,4-diene-1-thione
• PubChem CID: 22663533
• Molecular Formula: C27H29N2O4S2+
• Molecular Weight: 509.67 g/mol
• Exact Mass: 509.16
• IUPAC Name: 4-[2-[4-[5-(aminomethyl)-1-propylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]phenoxy]cyclohexa-2,4-diene-1-thione
• SMILES: CCCS(=O)(=O)[N+]1(c2ccc(Oc3ccccc3OC3=CCC(=S)C=C3)cc2)C=C(CN)C=CC1
• InChI: InChI=1S/C27H29N2O4S2/c1-2-18-35(30,31)29(17-5-6-21(19-28)20-29)22-9-11-23(12-10-22)32-26-7-3-4-8-27(26)33-24-13-15-25(34)16-14-24/h3-15,20H,2,16-19,28H2,1H3/q+1
• InChIKey: KCJYNTLNRGAXGT-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 78.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.67
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[5-(aminomethyl)-1-propylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]phenoxy]cyclohexa-2,4-diene-1-thione?

The IUPAC name of 4-[2-[4-[5-(aminomethyl)-1-propylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]phenoxy]cyclohexa-2,4-diene-1-thione (CID 22663533) is 4-[2-[4-[5-(aminomethyl)-1-propylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]phenoxy]cyclohexa-2,4-diene-1-thione.

What is the SMILES notation for 4-[2-[4-[5-(aminomethyl)-1-propylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]phenoxy]cyclohexa-2,4-diene-1-thione?

The canonical SMILES for 4-[2-[4-[5-(aminomethyl)-1-propylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]phenoxy]cyclohexa-2,4-diene-1-thione is CCCS(=O)(=O)[N+]1(c2ccc(Oc3ccccc3OC3=CCC(=S)C=C3)cc2)C=C(CN)C=CC1.

What is the InChIKey of 4-[2-[4-[5-(aminomethyl)-1-propylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]phenoxy]cyclohexa-2,4-diene-1-thione?

The InChIKey is KCJYNTLNRGAXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N2O4S2/c1-2-18-35(30,31)29(17-5-6-21(19-28)20-29)22-9-11-23(12-10-22)32-26-7-3-4-8-27(26)33-24-13-15-25(34)16-14-24/h3-15,20H,2,16-19,28H2,1H3/q+1.

What are the key properties of 4-[2-[4-[5-(aminomethyl)-1-propylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]phenoxy]cyclohexa-2,4-diene-1-thione?

4-[2-[4-[5-(aminomethyl)-1-propylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]phenoxy]cyclohexa-2,4-diene-1-thione has a molecular weight of 509.67 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[5-(aminomethyl)-1-propylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]phenoxy]cyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 22663533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).