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]propan-2-yl]pyridin-1-ium-4-yl]-1,3-thiazol-5-yl]phenyl]-3-(4-methylphenyl)urea

C56H65N10O2S2+ — CID 123702310

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]propan-2-yl]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]propan-2-yl]pyridin-1-ium-4-yl]-1,3-thiazol-5-yl]phenyl]-3-(4-methylphenyl)urea (PubChem CID 123702310) has the molecular formula C56H65N10O2S2+ and a molecular weight of 974.34 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]propan-2-yl]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]propan-2-yl]pyridin-1-ium-4-yl]-1,3-thiazol-5-yl]phenyl]-3-(4-methylphenyl)urea
• PubChem CID: 123702310
• Molecular Formula: C56H65N10O2S2+
• Molecular Weight: 974.34 g/mol
• Exact Mass: 973.47
• 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]propan-2-yl]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+](C(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/C56H64N10O2S2/c1-35-17-21-41(22-18-35)59-53(67)61-43-15-11-13-39(31-43)49-47(63-51(69-49)55(4,5)6)38-26-29-66(46(33-38)58-28-30-65(9)10)56(7,8)52-64-48(45-25-27-57-34-37(45)3)50(70-52)40-14-12-16-44(32-40)62-54(68)60-42-23-19-36(2)20-24-42/h11-27,29,31-34,37,45,54,60,62,68H,28,30H2,1-10H3,(H2,59,61,67)/p+1
• InChIKey: NNXGVYZOYGFWFG-UHFFFAOYSA-O
• XLogP: 12.32
• TPSA: 142.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	974.34
LogP ≤ 5	12.32
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]propan-2-yl]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]propan-2-yl]pyridin-1-ium-4-yl]-1,3-thiazol-5-yl]phenyl]-3-(4-methylphenyl)urea (CID 123702310) 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]propan-2-yl]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]propan-2-yl]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]propan-2-yl]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+](C(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]propan-2-yl]pyridin-1-ium-4-yl]-1,3-thiazol-5-yl]phenyl]-3-(4-methylphenyl)urea?

The InChIKey is NNXGVYZOYGFWFG-UHFFFAOYSA-O. The full InChI is InChI=1S/C56H64N10O2S2/c1-35-17-21-41(22-18-35)59-53(67)61-43-15-11-13-39(31-43)49-47(63-51(69-49)55(4,5)6)38-26-29-66(46(33-38)58-28-30-65(9)10)56(7,8)52-64-48(45-25-27-57-34-37(45)3)50(70-52)40-14-12-16-44(32-40)62-54(68)60-42-23-19-36(2)20-24-42/h11-27,29,31-34,37,45,54,60,62,68H,28,30H2,1-10H3,(H2,59,61,67)/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]propan-2-yl]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]propan-2-yl]pyridin-1-ium-4-yl]-1,3-thiazol-5-yl]phenyl]-3-(4-methylphenyl)urea has a molecular weight of 974.34 g/mol, XLogP of 12.32, 16 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]propan-2-yl]pyridin-1-ium-4-yl]-1,3-thiazol-5-yl]phenyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 123702310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).