N-[4-[2-[[4-[4-[2-[1-[2-[[4-[4-[2-(dimethylamino)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-6-methyl-3-pyridinyl]propan-2-yloxy]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-6-methyl-3-pyridinyl]-6-methyl-2-pyridinyl]-4-[4-(1-methoxypyridin-1-ium-3-yl)phenyl]-1,3-thiazol-2-amine

C66H58N13O2S3+ — CID 123255019

About N-[4-[2-[[4-[4-[2-[1-[2-[[4-[4-[2-(dimethylamino)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-6-methyl-3-pyridinyl]propan-2-yloxy]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-6-methyl-3-pyridinyl]-6-methyl-2-pyridinyl]-4-[4-(1-methoxypyridin-1-ium-3-yl)phenyl]-1,3-thiazol-2-amine

N-[4-[2-[[4-[4-[2-[1-[2-[[4-[4-[2-(dimethylamino)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-6-methyl-3-pyridinyl]propan-2-yloxy]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-6-methyl-3-pyridinyl]-6-methyl-2-pyridinyl]-4-[4-(1-methoxypyridin-1-ium-3-yl)phenyl]-1,3-thiazol-2-amine (PubChem CID 123255019) has the molecular formula C66H58N13O2S3+ and a molecular weight of 1161.48 g/mol. Its IUPAC name is N-[4-[2-[[4-[4-[2-[1-[2-[[4-[4-[2-(dimethylamino)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-6-methyl-3-pyridinyl]propan-2-yloxy]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-6-methyl-3-pyridinyl]-6-methyl-2-pyridinyl]-4-[4-(1-methoxypyridin-1-ium-3-yl)phenyl]-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: N-[4-[2-[[4-[4-[2-[1-[2-[[4-[4-[2-(dimethylamino)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-6-methyl-3-pyridinyl]propan-2-yloxy]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-6-methyl-3-pyridinyl]-6-methyl-2-pyridinyl]-4-[4-(1-methoxypyridin-1-ium-3-yl)phenyl]-1,3-thiazol-2-amine
• PubChem CID: 123255019
• Molecular Formula: C66H58N13O2S3+
• Molecular Weight: 1161.48 g/mol
• Exact Mass: 1160.40
• IUPAC Name: N-[4-[2-[[4-[4-[2-[1-[2-[[4-[4-[2-(dimethylamino)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-6-methyl-3-pyridinyl]propan-2-yloxy]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-6-methyl-3-pyridinyl]-6-methyl-2-pyridinyl]-4-[4-(1-methoxypyridin-1-ium-3-yl)phenyl]-1,3-thiazol-2-amine
• SMILES: CO[n+]1cccc(-c2ccc(-c3csc(Nc4cc(-c5ccc(C)nc5Nc5nc(-c6ccc(-c7ccnc(OC(C)Cc8ccc(C)nc8Nc8nc(-c9ccc(-c%10ccnc(N(C)C)c%10)cc9)cs8)c7)cc6)cs5)cc(C)n4)n3)cc2)c1
• InChI: InChI=1S/C66H58N13O2S3/c1-40-10-12-52(62(70-40)76-65-73-57(38-83-65)47-19-13-44(14-20-47)50-26-28-67-60(34-50)78(5)6)32-43(4)81-61-35-51(27-29-68-61)45-15-21-48(22-16-45)58-39-84-66(74-58)77-63-55(25-11-41(2)71-63)54-31-42(3)69-59(33-54)75-64-72-56(37-82-64)49-23-17-46(18-24-49)53-9-8-30-79(36-53)80-7/h8-31,33-39,43H,32H2,1-7H3,(H,69,72,75)(H,70,73,76)(H,71,74,77)/q+1
• InChIKey: XINQCSNRVAWMEA-UHFFFAOYSA-N
• XLogP: 15.28
• TPSA: 164.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1161.48
LogP ≤ 5	15.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[4-[4-[2-[1-[2-[[4-[4-[2-(dimethylamino)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-6-methyl-3-pyridinyl]propan-2-yloxy]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-6-methyl-3-pyridinyl]-6-methyl-2-pyridinyl]-4-[4-(1-methoxypyridin-1-ium-3-yl)phenyl]-1,3-thiazol-2-amine?

The IUPAC name of N-[4-[2-[[4-[4-[2-[1-[2-[[4-[4-[2-(dimethylamino)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-6-methyl-3-pyridinyl]propan-2-yloxy]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-6-methyl-3-pyridinyl]-6-methyl-2-pyridinyl]-4-[4-(1-methoxypyridin-1-ium-3-yl)phenyl]-1,3-thiazol-2-amine (CID 123255019) is N-[4-[2-[[4-[4-[2-[1-[2-[[4-[4-[2-(dimethylamino)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-6-methyl-3-pyridinyl]propan-2-yloxy]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-6-methyl-3-pyridinyl]-6-methyl-2-pyridinyl]-4-[4-(1-methoxypyridin-1-ium-3-yl)phenyl]-1,3-thiazol-2-amine.

What is the SMILES notation for N-[4-[2-[[4-[4-[2-[1-[2-[[4-[4-[2-(dimethylamino)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-6-methyl-3-pyridinyl]propan-2-yloxy]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-6-methyl-3-pyridinyl]-6-methyl-2-pyridinyl]-4-[4-(1-methoxypyridin-1-ium-3-yl)phenyl]-1,3-thiazol-2-amine?

The canonical SMILES for N-[4-[2-[[4-[4-[2-[1-[2-[[4-[4-[2-(dimethylamino)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-6-methyl-3-pyridinyl]propan-2-yloxy]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-6-methyl-3-pyridinyl]-6-methyl-2-pyridinyl]-4-[4-(1-methoxypyridin-1-ium-3-yl)phenyl]-1,3-thiazol-2-amine is CO[n+]1cccc(-c2ccc(-c3csc(Nc4cc(-c5ccc(C)nc5Nc5nc(-c6ccc(-c7ccnc(OC(C)Cc8ccc(C)nc8Nc8nc(-c9ccc(-c%10ccnc(N(C)C)c%10)cc9)cs8)c7)cc6)cs5)cc(C)n4)n3)cc2)c1.

What is the InChIKey of N-[4-[2-[[4-[4-[2-[1-[2-[[4-[4-[2-(dimethylamino)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-6-methyl-3-pyridinyl]propan-2-yloxy]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-6-methyl-3-pyridinyl]-6-methyl-2-pyridinyl]-4-[4-(1-methoxypyridin-1-ium-3-yl)phenyl]-1,3-thiazol-2-amine?

The InChIKey is XINQCSNRVAWMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H58N13O2S3/c1-40-10-12-52(62(70-40)76-65-73-57(38-83-65)47-19-13-44(14-20-47)50-26-28-67-60(34-50)78(5)6)32-43(4)81-61-35-51(27-29-68-61)45-15-21-48(22-16-45)58-39-84-66(74-58)77-63-55(25-11-41(2)71-63)54-31-42(3)69-59(33-54)75-64-72-56(37-82-64)49-23-17-46(18-24-49)53-9-8-30-79(36-53)80-7/h8-31,33-39,43H,32H2,1-7H3,(H,69,72,75)(H,70,73,76)(H,71,74,77)/q+1.

What are the key properties of N-[4-[2-[[4-[4-[2-[1-[2-[[4-[4-[2-(dimethylamino)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-6-methyl-3-pyridinyl]propan-2-yloxy]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-6-methyl-3-pyridinyl]-6-methyl-2-pyridinyl]-4-[4-(1-methoxypyridin-1-ium-3-yl)phenyl]-1,3-thiazol-2-amine?

N-[4-[2-[[4-[4-[2-[1-[2-[[4-[4-[2-(dimethylamino)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-6-methyl-3-pyridinyl]propan-2-yloxy]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-6-methyl-3-pyridinyl]-6-methyl-2-pyridinyl]-4-[4-(1-methoxypyridin-1-ium-3-yl)phenyl]-1,3-thiazol-2-amine has a molecular weight of 1161.48 g/mol, XLogP of 15.28, 19 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[[4-[4-[2-[1-[2-[[4-[4-[2-(dimethylamino)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-6-methyl-3-pyridinyl]propan-2-yloxy]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-6-methyl-3-pyridinyl]-6-methyl-2-pyridinyl]-4-[4-(1-methoxypyridin-1-ium-3-yl)phenyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 123255019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).