1-[3-[2-tert-butyl-4-[2-[2-(dimethylamino)ethylamino]-1-[2-[5-[3-[[hydroxy-(4-methylanilino)methyl]amino]phenyl]-4-(3-methyl-3,4-dihydropyridin-4-yl)-1,3-thiazol-2-yl]-2-methylpropyl]pyridin-1-ium-4-yl]-1,3-thiazol-5-yl]phenyl]-3-(4-methylphenyl)urea

C57H67N10O2S2+ — CID 123693043

About 1-[3-[2-tert-butyl-4-[2-[2-(dimethylamino)ethylamino]-1-[2-[5-[3-[[hydroxy-(4-methylanilino)methyl]amino]phenyl]-4-(3-methyl-3,4-dihydropyridin-4-yl)-1,3-thiazol-2-yl]-2-methylpropyl]pyridin-1-ium-4-yl]-1,3-thiazol-5-yl]phenyl]-3-(4-methylphenyl)urea

1-[3-[2-tert-butyl-4-[2-[2-(dimethylamino)ethylamino]-1-[2-[5-[3-[[hydroxy-(4-methylanilino)methyl]amino]phenyl]-4-(3-methyl-3,4-dihydropyridin-4-yl)-1,3-thiazol-2-yl]-2-methylpropyl]pyridin-1-ium-4-yl]-1,3-thiazol-5-yl]phenyl]-3-(4-methylphenyl)urea (PubChem CID 123693043) has the molecular formula C57H67N10O2S2+ and a molecular weight of 988.36 g/mol. Its IUPAC name is 1-[3-[2-tert-butyl-4-[2-[2-(dimethylamino)ethylamino]-1-[2-[5-[3-[[hydroxy-(4-methylanilino)methyl]amino]phenyl]-4-(3-methyl-3,4-dihydropyridin-4-yl)-1,3-thiazol-2-yl]-2-methylpropyl]pyridin-1-ium-4-yl]-1,3-thiazol-5-yl]phenyl]-3-(4-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[3-[2-tert-butyl-4-[2-[2-(dimethylamino)ethylamino]-1-[2-[5-[3-[[hydroxy-(4-methylanilino)methyl]amino]phenyl]-4-(3-methyl-3,4-dihydropyridin-4-yl)-1,3-thiazol-2-yl]-2-methylpropyl]pyridin-1-ium-4-yl]-1,3-thiazol-5-yl]phenyl]-3-(4-methylphenyl)urea
• PubChem CID: 123693043
• Molecular Formula: C57H67N10O2S2+
• Molecular Weight: 988.36 g/mol
• Exact Mass: 987.49
• IUPAC Name: 1-[3-[2-tert-butyl-4-[2-[2-(dimethylamino)ethylamino]-1-[2-[5-[3-[[hydroxy-(4-methylanilino)methyl]amino]phenyl]-4-(3-methyl-3,4-dihydropyridin-4-yl)-1,3-thiazol-2-yl]-2-methylpropyl]pyridin-1-ium-4-yl]-1,3-thiazol-5-yl]phenyl]-3-(4-methylphenyl)urea
• SMILES: Cc1ccc(NC(=O)Nc2cccc(-c3sc(C(C)(C)C)nc3-c3cc[n+](CC(C)(C)c4nc(C5C=CN=CC5C)c(-c5cccc(NC(O)Nc6ccc(C)cc6)c5)s4)c(NCCN(C)C)c3)c2)cc1
• InChI: InChI=1S/C57H66N10O2S2/c1-36-17-21-42(22-18-36)60-54(68)62-44-15-11-13-40(31-44)50-48(64-52(70-50)56(4,5)6)39-26-29-67(47(33-39)59-28-30-66(9)10)35-57(7,8)53-65-49(46-25-27-58-34-38(46)3)51(71-53)41-14-12-16-45(32-41)63-55(69)61-43-23-19-37(2)20-24-43/h11-27,29,31-34,38,46,55,61,63,69H,28,30,35H2,1-10H3,(H2,60,62,68)/p+1
• InChIKey: WFWGIPWRJQTOPW-UHFFFAOYSA-O
• XLogP: 12.52
• TPSA: 142.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	988.36
LogP ≤ 5	12.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-tert-butyl-4-[2-[2-(dimethylamino)ethylamino]-1-[2-[5-[3-[[hydroxy-(4-methylanilino)methyl]amino]phenyl]-4-(3-methyl-3,4-dihydropyridin-4-yl)-1,3-thiazol-2-yl]-2-methylpropyl]pyridin-1-ium-4-yl]-1,3-thiazol-5-yl]phenyl]-3-(4-methylphenyl)urea?

The IUPAC name of 1-[3-[2-tert-butyl-4-[2-[2-(dimethylamino)ethylamino]-1-[2-[5-[3-[[hydroxy-(4-methylanilino)methyl]amino]phenyl]-4-(3-methyl-3,4-dihydropyridin-4-yl)-1,3-thiazol-2-yl]-2-methylpropyl]pyridin-1-ium-4-yl]-1,3-thiazol-5-yl]phenyl]-3-(4-methylphenyl)urea (CID 123693043) is 1-[3-[2-tert-butyl-4-[2-[2-(dimethylamino)ethylamino]-1-[2-[5-[3-[[hydroxy-(4-methylanilino)methyl]amino]phenyl]-4-(3-methyl-3,4-dihydropyridin-4-yl)-1,3-thiazol-2-yl]-2-methylpropyl]pyridin-1-ium-4-yl]-1,3-thiazol-5-yl]phenyl]-3-(4-methylphenyl)urea.

What is the SMILES notation for 1-[3-[2-tert-butyl-4-[2-[2-(dimethylamino)ethylamino]-1-[2-[5-[3-[[hydroxy-(4-methylanilino)methyl]amino]phenyl]-4-(3-methyl-3,4-dihydropyridin-4-yl)-1,3-thiazol-2-yl]-2-methylpropyl]pyridin-1-ium-4-yl]-1,3-thiazol-5-yl]phenyl]-3-(4-methylphenyl)urea?

The canonical SMILES for 1-[3-[2-tert-butyl-4-[2-[2-(dimethylamino)ethylamino]-1-[2-[5-[3-[[hydroxy-(4-methylanilino)methyl]amino]phenyl]-4-(3-methyl-3,4-dihydropyridin-4-yl)-1,3-thiazol-2-yl]-2-methylpropyl]pyridin-1-ium-4-yl]-1,3-thiazol-5-yl]phenyl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2cccc(-c3sc(C(C)(C)C)nc3-c3cc[n+](CC(C)(C)c4nc(C5C=CN=CC5C)c(-c5cccc(NC(O)Nc6ccc(C)cc6)c5)s4)c(NCCN(C)C)c3)c2)cc1.

What is the InChIKey of 1-[3-[2-tert-butyl-4-[2-[2-(dimethylamino)ethylamino]-1-[2-[5-[3-[[hydroxy-(4-methylanilino)methyl]amino]phenyl]-4-(3-methyl-3,4-dihydropyridin-4-yl)-1,3-thiazol-2-yl]-2-methylpropyl]pyridin-1-ium-4-yl]-1,3-thiazol-5-yl]phenyl]-3-(4-methylphenyl)urea?

The InChIKey is WFWGIPWRJQTOPW-UHFFFAOYSA-O. The full InChI is InChI=1S/C57H66N10O2S2/c1-36-17-21-42(22-18-36)60-54(68)62-44-15-11-13-40(31-44)50-48(64-52(70-50)56(4,5)6)39-26-29-67(47(33-39)59-28-30-66(9)10)35-57(7,8)53-65-49(46-25-27-58-34-38(46)3)51(71-53)41-14-12-16-45(32-41)63-55(69)61-43-23-19-37(2)20-24-43/h11-27,29,31-34,38,46,55,61,63,69H,28,30,35H2,1-10H3,(H2,60,62,68)/p+1.

What are the key properties of 1-[3-[2-tert-butyl-4-[2-[2-(dimethylamino)ethylamino]-1-[2-[5-[3-[[hydroxy-(4-methylanilino)methyl]amino]phenyl]-4-(3-methyl-3,4-dihydropyridin-4-yl)-1,3-thiazol-2-yl]-2-methylpropyl]pyridin-1-ium-4-yl]-1,3-thiazol-5-yl]phenyl]-3-(4-methylphenyl)urea?

1-[3-[2-tert-butyl-4-[2-[2-(dimethylamino)ethylamino]-1-[2-[5-[3-[[hydroxy-(4-methylanilino)methyl]amino]phenyl]-4-(3-methyl-3,4-dihydropyridin-4-yl)-1,3-thiazol-2-yl]-2-methylpropyl]pyridin-1-ium-4-yl]-1,3-thiazol-5-yl]phenyl]-3-(4-methylphenyl)urea has a molecular weight of 988.36 g/mol, XLogP of 12.52, 17 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-tert-butyl-4-[2-[2-(dimethylamino)ethylamino]-1-[2-[5-[3-[[hydroxy-(4-methylanilino)methyl]amino]phenyl]-4-(3-methyl-3,4-dihydropyridin-4-yl)-1,3-thiazol-2-yl]-2-methylpropyl]pyridin-1-ium-4-yl]-1,3-thiazol-5-yl]phenyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 123693043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).