tert-butyl-dimethyl-[3-[4-[5-(3-methyl-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]quinolin-1-ium-1-yl]propyl]azanium;tert-butyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azanium;dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]-propan-2-ylazanium;dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]-propan-2-ylazanium

C112H142N12OS3+8 — CID 159621885

About tert-butyl-dimethyl-[3-[4-[5-(3-methyl-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]quinolin-1-ium-1-yl]propyl]azanium;tert-butyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azanium;dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]-propan-2-ylazanium;dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]-propan-2-ylazanium

tert-butyl-dimethyl-[3-[4-[5-(3-methyl-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]quinolin-1-ium-1-yl]propyl]azanium;tert-butyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azanium;dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]-propan-2-ylazanium;dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]-propan-2-ylazanium (PubChem CID 159621885) has the molecular formula C112H142N12OS3+8 and a molecular weight of 1768.65 g/mol. Its IUPAC name is tert-butyl-dimethyl-[3-[4-[5-(3-methyl-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]quinolin-1-ium-1-yl]propyl]azanium;tert-butyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azanium;dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]-propan-2-ylazanium;dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]-propan-2-ylazanium.

Molecular Properties

• Compound Name: tert-butyl-dimethyl-[3-[4-[5-(3-methyl-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]quinolin-1-ium-1-yl]propyl]azanium;tert-butyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azanium;dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]-propan-2-ylazanium;dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]-propan-2-ylazanium
• PubChem CID: 159621885
• Molecular Formula: C112H142N12OS3+8
• Molecular Weight: 1768.65 g/mol
• Exact Mass: 1767.05
• IUPAC Name: tert-butyl-dimethyl-[3-[4-[5-(3-methyl-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]quinolin-1-ium-1-yl]propyl]azanium;tert-butyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azanium;dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]-propan-2-ylazanium;dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]-propan-2-ylazanium
• SMILES: CC(C)[N+](C)(C)CCC[n+]1ccc(/C=C2\Oc3ccccc3N2C)c2ccccc21.CC(C)[N+](C)(C)CCC[n+]1ccc(/C=C2\Sc3ccccc3N2C)c2ccccc21.CN1C(=CC=CC=Cc2cc[n+](CCC[N+](C)(C)C(C)(C)C)c3ccccc23)Sc2ccccc21.CN1C(=CC=Cc2cc[n+](CCC[N+](C)(C)C(C)(C)C)c3ccccc23)Sc2ccccc21
• InChI: InChI=1S/C31H39N3S.C29H37N3S.C26H33N3O.C26H33N3S/c1-31(2,3)34(5,6)24-14-22-33-23-21-25(26-16-10-11-17-27(26)33)15-8-7-9-20-30-32(4)28-18-12-13-19-29(28)35-30;1-29(2,3)32(5,6)22-12-20-31-21-19-23(24-14-7-8-15-25(24)31)13-11-18-28-30(4)26-16-9-10-17-27(26)33-28;2*1-20(2)29(4,5)18-10-16-28-17-15-21(22-11-6-7-12-23(22)28)19-26-27(3)24-13-8-9-14-25(24)30-26/h7-13,15-21,23H,14,22,24H2,1-6H3;7-11,13-19,21H,12,20,22H2,1-6H3;2*6-9,11-15,17,19-20H,10,16,18H2,1-5H3/q4*+2
• InChIKey: MNZLESVZQSSYFS-UHFFFAOYSA-N
• XLogP: 23.91
• TPSA: 37.71 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1768.65
LogP ≤ 5	23.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[3-[4-[5-(3-methyl-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]quinolin-1-ium-1-yl]propyl]azanium;tert-butyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azanium;dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]-propan-2-ylazanium;dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]-propan-2-ylazanium?

The IUPAC name of tert-butyl-dimethyl-[3-[4-[5-(3-methyl-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]quinolin-1-ium-1-yl]propyl]azanium;tert-butyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azanium;dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]-propan-2-ylazanium;dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]-propan-2-ylazanium (CID 159621885) is tert-butyl-dimethyl-[3-[4-[5-(3-methyl-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]quinolin-1-ium-1-yl]propyl]azanium;tert-butyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azanium;dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]-propan-2-ylazanium;dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]-propan-2-ylazanium.

What is the SMILES notation for tert-butyl-dimethyl-[3-[4-[5-(3-methyl-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]quinolin-1-ium-1-yl]propyl]azanium;tert-butyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azanium;dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]-propan-2-ylazanium;dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]-propan-2-ylazanium?

The canonical SMILES for tert-butyl-dimethyl-[3-[4-[5-(3-methyl-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]quinolin-1-ium-1-yl]propyl]azanium;tert-butyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azanium;dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]-propan-2-ylazanium;dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]-propan-2-ylazanium is CC(C)[N+](C)(C)CCC[n+]1ccc(/C=C2\Oc3ccccc3N2C)c2ccccc21.CC(C)[N+](C)(C)CCC[n+]1ccc(/C=C2\Sc3ccccc3N2C)c2ccccc21.CN1C(=CC=CC=Cc2cc[n+](CCC[N+](C)(C)C(C)(C)C)c3ccccc23)Sc2ccccc21.CN1C(=CC=Cc2cc[n+](CCC[N+](C)(C)C(C)(C)C)c3ccccc23)Sc2ccccc21.

What is the InChIKey of tert-butyl-dimethyl-[3-[4-[5-(3-methyl-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]quinolin-1-ium-1-yl]propyl]azanium;tert-butyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azanium;dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]-propan-2-ylazanium;dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]-propan-2-ylazanium?

The InChIKey is MNZLESVZQSSYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3S.C29H37N3S.C26H33N3O.C26H33N3S/c1-31(2,3)34(5,6)24-14-22-33-23-21-25(26-16-10-11-17-27(26)33)15-8-7-9-20-30-32(4)28-18-12-13-19-29(28)35-30;1-29(2,3)32(5,6)22-12-20-31-21-19-23(24-14-7-8-15-25(24)31)13-11-18-28-30(4)26-16-9-10-17-27(26)33-28;2*1-20(2)29(4,5)18-10-16-28-17-15-21(22-11-6-7-12-23(22)28)19-26-27(3)24-13-8-9-14-25(24)30-26/h7-13,15-21,23H,14,22,24H2,1-6H3;7-11,13-19,21H,12,20,22H2,1-6H3;2*6-9,11-15,17,19-20H,10,16,18H2,1-5H3/q4*+2.

What are the key properties of tert-butyl-dimethyl-[3-[4-[5-(3-methyl-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]quinolin-1-ium-1-yl]propyl]azanium;tert-butyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azanium;dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]-propan-2-ylazanium;dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]-propan-2-ylazanium?

tert-butyl-dimethyl-[3-[4-[5-(3-methyl-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]quinolin-1-ium-1-yl]propyl]azanium;tert-butyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azanium;dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]-propan-2-ylazanium;dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]-propan-2-ylazanium has a molecular weight of 1768.65 g/mol, XLogP of 23.91, 25 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-dimethyl-[3-[4-[5-(3-methyl-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]quinolin-1-ium-1-yl]propyl]azanium;tert-butyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azanium;dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]-propan-2-ylazanium;dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]-propan-2-ylazanium is sourced from PubChem (CID 159621885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).