3-[3-[3-[2-(ethylamino)-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylphenyl]-5-[2-(4-methoxyphenyl)-3-pyridinyl]-N-propyl-1,3-thiazol-3-ium-2-amine

C35H35N6OS2+ — CID 123314834

About 3-[3-[3-[2-(ethylamino)-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylphenyl]-5-[2-(4-methoxyphenyl)-3-pyridinyl]-N-propyl-1,3-thiazol-3-ium-2-amine

3-[3-[3-[2-(ethylamino)-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylphenyl]-5-[2-(4-methoxyphenyl)-3-pyridinyl]-N-propyl-1,3-thiazol-3-ium-2-amine (PubChem CID 123314834) has the molecular formula C35H35N6OS2+ and a molecular weight of 619.84 g/mol. Its IUPAC name is 3-[3-[3-[2-(ethylamino)-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylphenyl]-5-[2-(4-methoxyphenyl)-3-pyridinyl]-N-propyl-1,3-thiazol-3-ium-2-amine.

Molecular Properties

• Compound Name: 3-[3-[3-[2-(ethylamino)-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylphenyl]-5-[2-(4-methoxyphenyl)-3-pyridinyl]-N-propyl-1,3-thiazol-3-ium-2-amine
• PubChem CID: 123314834
• Molecular Formula: C35H35N6OS2+
• Molecular Weight: 619.84 g/mol
• Exact Mass: 619.23
• IUPAC Name: 3-[3-[3-[2-(ethylamino)-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylphenyl]-5-[2-(4-methoxyphenyl)-3-pyridinyl]-N-propyl-1,3-thiazol-3-ium-2-amine
• SMILES: CCCNc1sc(-c2cccnc2-c2ccc(OC)cc2)c[n+]1-c1cccc(-c2ncccc2-c2cnc(NCC)s2)c1C
• InChI: InChI=1S/C35H34N6OS2/c1-5-18-39-35-41(22-31(44-35)28-12-9-19-37-32(28)24-14-16-25(42-4)17-15-24)29-13-7-10-26(23(29)3)33-27(11-8-20-38-33)30-21-40-34(43-30)36-6-2/h7-17,19-22H,5-6,18H2,1-4H3,(H,36,40)/p+1
• InChIKey: JJGZORTYSVFVKK-UHFFFAOYSA-O
• XLogP: 8.51
• TPSA: 75.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.84
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[2-(ethylamino)-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylphenyl]-5-[2-(4-methoxyphenyl)-3-pyridinyl]-N-propyl-1,3-thiazol-3-ium-2-amine?

The IUPAC name of 3-[3-[3-[2-(ethylamino)-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylphenyl]-5-[2-(4-methoxyphenyl)-3-pyridinyl]-N-propyl-1,3-thiazol-3-ium-2-amine (CID 123314834) is 3-[3-[3-[2-(ethylamino)-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylphenyl]-5-[2-(4-methoxyphenyl)-3-pyridinyl]-N-propyl-1,3-thiazol-3-ium-2-amine.

What is the SMILES notation for 3-[3-[3-[2-(ethylamino)-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylphenyl]-5-[2-(4-methoxyphenyl)-3-pyridinyl]-N-propyl-1,3-thiazol-3-ium-2-amine?

The canonical SMILES for 3-[3-[3-[2-(ethylamino)-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylphenyl]-5-[2-(4-methoxyphenyl)-3-pyridinyl]-N-propyl-1,3-thiazol-3-ium-2-amine is CCCNc1sc(-c2cccnc2-c2ccc(OC)cc2)c[n+]1-c1cccc(-c2ncccc2-c2cnc(NCC)s2)c1C.

What is the InChIKey of 3-[3-[3-[2-(ethylamino)-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylphenyl]-5-[2-(4-methoxyphenyl)-3-pyridinyl]-N-propyl-1,3-thiazol-3-ium-2-amine?

The InChIKey is JJGZORTYSVFVKK-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H34N6OS2/c1-5-18-39-35-41(22-31(44-35)28-12-9-19-37-32(28)24-14-16-25(42-4)17-15-24)29-13-7-10-26(23(29)3)33-27(11-8-20-38-33)30-21-40-34(43-30)36-6-2/h7-17,19-22H,5-6,18H2,1-4H3,(H,36,40)/p+1.

What are the key properties of 3-[3-[3-[2-(ethylamino)-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylphenyl]-5-[2-(4-methoxyphenyl)-3-pyridinyl]-N-propyl-1,3-thiazol-3-ium-2-amine?

3-[3-[3-[2-(ethylamino)-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylphenyl]-5-[2-(4-methoxyphenyl)-3-pyridinyl]-N-propyl-1,3-thiazol-3-ium-2-amine has a molecular weight of 619.84 g/mol, XLogP of 8.51, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[2-(ethylamino)-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylphenyl]-5-[2-(4-methoxyphenyl)-3-pyridinyl]-N-propyl-1,3-thiazol-3-ium-2-amine is sourced from PubChem (CID 123314834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).