3-propyl-2-[(3E)-3-[1,3,5-trimethyl-3-[[4-[4-[[(2E)-1,3,5-trimethyl-2-[(E)-3-(3-propyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenoxy]phenyl]methyl]indol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium

C62H64N4OS2+2 — CID 123153753

About 3-propyl-2-[(3E)-3-[1,3,5-trimethyl-3-[[4-[4-[[(2E)-1,3,5-trimethyl-2-[(E)-3-(3-propyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenoxy]phenyl]methyl]indol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium

3-propyl-2-[(3E)-3-[1,3,5-trimethyl-3-[[4-[4-[[(2E)-1,3,5-trimethyl-2-[(E)-3-(3-propyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenoxy]phenyl]methyl]indol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium (PubChem CID 123153753) has the molecular formula C62H64N4OS2+2 and a molecular weight of 945.35 g/mol. Its IUPAC name is 3-propyl-2-[(3E)-3-[1,3,5-trimethyl-3-[[4-[4-[[(2E)-1,3,5-trimethyl-2-[(E)-3-(3-propyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenoxy]phenyl]methyl]indol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium.

Molecular Properties

• Compound Name: 3-propyl-2-[(3E)-3-[1,3,5-trimethyl-3-[[4-[4-[[(2E)-1,3,5-trimethyl-2-[(E)-3-(3-propyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenoxy]phenyl]methyl]indol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium
• PubChem CID: 123153753
• Molecular Formula: C62H64N4OS2+2
• Molecular Weight: 945.35 g/mol
• Exact Mass: 944.45
• IUPAC Name: 3-propyl-2-[(3E)-3-[1,3,5-trimethyl-3-[[4-[4-[[(2E)-1,3,5-trimethyl-2-[(E)-3-(3-propyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenoxy]phenyl]methyl]indol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium
• SMILES: CCC[n+]1c(C=C/C=C2/N(C)c3ccc(C)cc3C2(C)Cc2ccc(Oc3ccc(CC4(C)/C(=C\C=C\c5sc6ccccc6[n+]5CCC)N(C)c5ccc(C)cc54)cc3)cc2)sc2ccccc21
• InChI: InChI=1S/C62H64N4OS2/c1-9-37-65-53-17-11-13-19-55(53)68-59(65)23-15-21-57-61(5,49-39-43(3)25-35-51(49)63(57)7)41-45-27-31-47(32-28-45)67-48-33-29-46(30-34-48)42-62(6)50-40-44(4)26-36-52(50)64(8)58(62)22-16-24-60-66(38-10-2)54-18-12-14-20-56(54)69-60/h11-36,39-40H,9-10,37-38,41-42H2,1-8H3/q+2
• InChIKey: IKLFZWGDNOKMTF-UHFFFAOYSA-N
• XLogP: 15.02
• TPSA: 23.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.35
LogP ≤ 5	15.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-propyl-2-[(3E)-3-[1,3,5-trimethyl-3-[[4-[4-[[(2E)-1,3,5-trimethyl-2-[(E)-3-(3-propyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenoxy]phenyl]methyl]indol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium?

The IUPAC name of 3-propyl-2-[(3E)-3-[1,3,5-trimethyl-3-[[4-[4-[[(2E)-1,3,5-trimethyl-2-[(E)-3-(3-propyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenoxy]phenyl]methyl]indol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium (CID 123153753) is 3-propyl-2-[(3E)-3-[1,3,5-trimethyl-3-[[4-[4-[[(2E)-1,3,5-trimethyl-2-[(E)-3-(3-propyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenoxy]phenyl]methyl]indol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium.

What is the SMILES notation for 3-propyl-2-[(3E)-3-[1,3,5-trimethyl-3-[[4-[4-[[(2E)-1,3,5-trimethyl-2-[(E)-3-(3-propyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenoxy]phenyl]methyl]indol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium?

The canonical SMILES for 3-propyl-2-[(3E)-3-[1,3,5-trimethyl-3-[[4-[4-[[(2E)-1,3,5-trimethyl-2-[(E)-3-(3-propyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenoxy]phenyl]methyl]indol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium is CCC[n+]1c(C=C/C=C2/N(C)c3ccc(C)cc3C2(C)Cc2ccc(Oc3ccc(CC4(C)/C(=C\C=C\c5sc6ccccc6[n+]5CCC)N(C)c5ccc(C)cc54)cc3)cc2)sc2ccccc21.

What is the InChIKey of 3-propyl-2-[(3E)-3-[1,3,5-trimethyl-3-[[4-[4-[[(2E)-1,3,5-trimethyl-2-[(E)-3-(3-propyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenoxy]phenyl]methyl]indol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium?

The InChIKey is IKLFZWGDNOKMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H64N4OS2/c1-9-37-65-53-17-11-13-19-55(53)68-59(65)23-15-21-57-61(5,49-39-43(3)25-35-51(49)63(57)7)41-45-27-31-47(32-28-45)67-48-33-29-46(30-34-48)42-62(6)50-40-44(4)26-36-52(50)64(8)58(62)22-16-24-60-66(38-10-2)54-18-12-14-20-56(54)69-60/h11-36,39-40H,9-10,37-38,41-42H2,1-8H3/q+2.

What are the key properties of 3-propyl-2-[(3E)-3-[1,3,5-trimethyl-3-[[4-[4-[[(2E)-1,3,5-trimethyl-2-[(E)-3-(3-propyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenoxy]phenyl]methyl]indol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium?

3-propyl-2-[(3E)-3-[1,3,5-trimethyl-3-[[4-[4-[[(2E)-1,3,5-trimethyl-2-[(E)-3-(3-propyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenoxy]phenyl]methyl]indol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium has a molecular weight of 945.35 g/mol, XLogP of 15.02, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-propyl-2-[(3E)-3-[1,3,5-trimethyl-3-[[4-[4-[[(2E)-1,3,5-trimethyl-2-[(E)-3-(3-propyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenoxy]phenyl]methyl]indol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium is sourced from PubChem (CID 123153753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).