8-(dimethylamino)-1-[methyl-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]octan-4-one;1-ethenylsulfonyl-7-[methyl-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]heptan-4-one;1-ethenylsulfonyl-7-[methyl-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]heptan-4-one;1-[methyl-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]tridecan-4-one

C141H159N13O11S3+4 — CID 159028495

About 8-(dimethylamino)-1-[methyl-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]octan-4-one;1-ethenylsulfonyl-7-[methyl-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]heptan-4-one;1-ethenylsulfonyl-7-[methyl-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]heptan-4-one;1-[methyl-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]tridecan-4-one

8-(dimethylamino)-1-[methyl-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]octan-4-one;1-ethenylsulfonyl-7-[methyl-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]heptan-4-one;1-ethenylsulfonyl-7-[methyl-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]heptan-4-one;1-[methyl-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]tridecan-4-one (PubChem CID 159028495) has the molecular formula C141H159N13O11S3+4 and a molecular weight of 2308.10 g/mol. Its IUPAC name is 8-(dimethylamino)-1-[methyl-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]octan-4-one;1-ethenylsulfonyl-7-[methyl-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]heptan-4-one;1-ethenylsulfonyl-7-[methyl-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]heptan-4-one;1-[methyl-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]tridecan-4-one.

Molecular Properties

• Compound Name: 8-(dimethylamino)-1-[methyl-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]octan-4-one;1-ethenylsulfonyl-7-[methyl-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]heptan-4-one;1-ethenylsulfonyl-7-[methyl-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]heptan-4-one;1-[methyl-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]tridecan-4-one
• PubChem CID: 159028495
• Molecular Formula: C141H159N13O11S3+4
• Molecular Weight: 2308.10 g/mol
• Exact Mass: 2306.14
• IUPAC Name: 8-(dimethylamino)-1-[methyl-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]octan-4-one;1-ethenylsulfonyl-7-[methyl-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]heptan-4-one;1-ethenylsulfonyl-7-[methyl-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]heptan-4-one;1-[methyl-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]tridecan-4-one
• SMILES: C=CS(=O)(=O)CCCC(=O)CCCN(C)c1cc(C=C2Oc3ccccc3N2C)c2ccccc2[n+]1-c1ccccc1.C=CS(=O)(=O)CCCC(=O)CCCN(C)c1cc(C=C2Sc3ccccc3N2C)c2ccccc2[n+]1-c1ccccc1.CCCCCCCCCC(=O)CCCN(C)c1cc(C=C2Oc3ccccc3N2C)c2ccccc2[n+]1-c1ccccc1.CN(C)CCCCC(=O)CCCN(C)c1cc(C=C2Oc3ccccc3N2C)c2ccccc2[n+]1-c1ccccc1
• InChI: InChI=1S/C38H46N3O2.C35H41N4O2.C34H36N3O4S.C34H36N3O3S2/c1-4-5-6-7-8-9-13-21-32(42)22-18-27-39(2)37-28-30(29-38-40(3)35-25-16-17-26-36(35)43-38)33-23-14-15-24-34(33)41(37)31-19-11-10-12-20-31;1-36(2)23-13-12-17-29(40)18-14-24-37(3)34-25-27(26-35-38(4)32-21-10-11-22-33(32)41-35)30-19-8-9-20-31(30)39(34)28-15-6-5-7-16-28;2*1-4-42(39,40)23-13-17-28(38)16-12-22-35(2)33-24-26(25-34-36(3)31-20-10-11-21-32(31)41-34)29-18-8-9-19-30(29)37(33)27-14-6-5-7-15-27/h10-12,14-17,19-20,23-26,28-29H,4-9,13,18,21-22,27H2,1-3H3;5-11,15-16,19-22,25-26H,12-14,17-18,23-24H2,1-4H3;2*4-11,14-15,18-21,24-25H,1,12-13,16-17,22-23H2,2-3H3/q4*+1
• InChIKey: JUOQJIYIJDKAMZ-UHFFFAOYSA-N
• XLogP: 28.18
• TPSA: 208.93 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 51
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2308.10
LogP ≤ 5	28.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(dimethylamino)-1-[methyl-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]octan-4-one;1-ethenylsulfonyl-7-[methyl-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]heptan-4-one;1-ethenylsulfonyl-7-[methyl-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]heptan-4-one;1-[methyl-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]tridecan-4-one?

The IUPAC name of 8-(dimethylamino)-1-[methyl-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]octan-4-one;1-ethenylsulfonyl-7-[methyl-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]heptan-4-one;1-ethenylsulfonyl-7-[methyl-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]heptan-4-one;1-[methyl-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]tridecan-4-one (CID 159028495) is 8-(dimethylamino)-1-[methyl-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]octan-4-one;1-ethenylsulfonyl-7-[methyl-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]heptan-4-one;1-ethenylsulfonyl-7-[methyl-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]heptan-4-one;1-[methyl-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]tridecan-4-one.

What is the SMILES notation for 8-(dimethylamino)-1-[methyl-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]octan-4-one;1-ethenylsulfonyl-7-[methyl-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]heptan-4-one;1-ethenylsulfonyl-7-[methyl-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]heptan-4-one;1-[methyl-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]tridecan-4-one?

The canonical SMILES for 8-(dimethylamino)-1-[methyl-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]octan-4-one;1-ethenylsulfonyl-7-[methyl-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]heptan-4-one;1-ethenylsulfonyl-7-[methyl-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]heptan-4-one;1-[methyl-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]tridecan-4-one is C=CS(=O)(=O)CCCC(=O)CCCN(C)c1cc(C=C2Oc3ccccc3N2C)c2ccccc2[n+]1-c1ccccc1.C=CS(=O)(=O)CCCC(=O)CCCN(C)c1cc(C=C2Sc3ccccc3N2C)c2ccccc2[n+]1-c1ccccc1.CCCCCCCCCC(=O)CCCN(C)c1cc(C=C2Oc3ccccc3N2C)c2ccccc2[n+]1-c1ccccc1.CN(C)CCCCC(=O)CCCN(C)c1cc(C=C2Oc3ccccc3N2C)c2ccccc2[n+]1-c1ccccc1.

What is the InChIKey of 8-(dimethylamino)-1-[methyl-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]octan-4-one;1-ethenylsulfonyl-7-[methyl-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]heptan-4-one;1-ethenylsulfonyl-7-[methyl-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]heptan-4-one;1-[methyl-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]tridecan-4-one?

The InChIKey is JUOQJIYIJDKAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N3O2.C35H41N4O2.C34H36N3O4S.C34H36N3O3S2/c1-4-5-6-7-8-9-13-21-32(42)22-18-27-39(2)37-28-30(29-38-40(3)35-25-16-17-26-36(35)43-38)33-23-14-15-24-34(33)41(37)31-19-11-10-12-20-31;1-36(2)23-13-12-17-29(40)18-14-24-37(3)34-25-27(26-35-38(4)32-21-10-11-22-33(32)41-35)30-19-8-9-20-31(30)39(34)28-15-6-5-7-16-28;2*1-4-42(39,40)23-13-17-28(38)16-12-22-35(2)33-24-26(25-34-36(3)31-20-10-11-21-32(31)41-34)29-18-8-9-19-30(29)37(33)27-14-6-5-7-15-27/h10-12,14-17,19-20,23-26,28-29H,4-9,13,18,21-22,27H2,1-3H3;5-11,15-16,19-22,25-26H,12-14,17-18,23-24H2,1-4H3;2*4-11,14-15,18-21,24-25H,1,12-13,16-17,22-23H2,2-3H3/q4*+1.

What are the key properties of 8-(dimethylamino)-1-[methyl-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]octan-4-one;1-ethenylsulfonyl-7-[methyl-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]heptan-4-one;1-ethenylsulfonyl-7-[methyl-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]heptan-4-one;1-[methyl-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]tridecan-4-one?

8-(dimethylamino)-1-[methyl-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]octan-4-one;1-ethenylsulfonyl-7-[methyl-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]heptan-4-one;1-ethenylsulfonyl-7-[methyl-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]heptan-4-one;1-[methyl-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]tridecan-4-one has a molecular weight of 2308.10 g/mol, XLogP of 28.18, 51 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(dimethylamino)-1-[methyl-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]octan-4-one;1-ethenylsulfonyl-7-[methyl-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]heptan-4-one;1-ethenylsulfonyl-7-[methyl-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]heptan-4-one;1-[methyl-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]tridecan-4-one is sourced from PubChem (CID 159028495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).