3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopentylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium

C42H42Br2N3O4S+ — CID 59307275

About 3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopentylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium

3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopentylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium (PubChem CID 59307275) has the molecular formula C42H42Br2N3O4S+ and a molecular weight of 844.69 g/mol. Its IUPAC name is 3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopentylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium.

Molecular Properties

• Compound Name: 3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopentylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium
• PubChem CID: 59307275
• Molecular Formula: C42H42Br2N3O4S+
• Molecular Weight: 844.69 g/mol
• Exact Mass: 842.13
• IUPAC Name: 3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopentylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium
• SMILES: Cc1ccc2c(c1)sc(/C=C/C=C1/N(CCOc3ccc(Br)cc3)c3ccc([N+](=O)[O-])cc3C1(C)CC1CCCC1)[n+]2CCOc1ccc(Br)cc1
• InChI: InChI=1S/C42H42Br2N3O4S/c1-29-10-20-38-39(26-29)52-41(46(38)23-25-51-35-18-13-32(44)14-19-35)9-5-8-40-42(2,28-30-6-3-4-7-30)36-27-33(47(48)49)15-21-37(36)45(40)22-24-50-34-16-11-31(43)12-17-34/h5,8-21,26-27,30H,3-4,6-7,22-25,28H2,1-2H3/q+1
• InChIKey: HFLFYUJVPUORCM-UHFFFAOYSA-N
• XLogP: 11.34
• TPSA: 68.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.69
LogP ≤ 5	11.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopentylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium?

The IUPAC name of 3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopentylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium (CID 59307275) is 3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopentylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium.

What is the SMILES notation for 3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopentylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium?

The canonical SMILES for 3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopentylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium is Cc1ccc2c(c1)sc(/C=C/C=C1/N(CCOc3ccc(Br)cc3)c3ccc([N+](=O)[O-])cc3C1(C)CC1CCCC1)[n+]2CCOc1ccc(Br)cc1.

What is the InChIKey of 3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopentylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium?

The InChIKey is HFLFYUJVPUORCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42Br2N3O4S/c1-29-10-20-38-39(26-29)52-41(46(38)23-25-51-35-18-13-32(44)14-19-35)9-5-8-40-42(2,28-30-6-3-4-7-30)36-27-33(47(48)49)15-21-37(36)45(40)22-24-50-34-16-11-31(43)12-17-34/h5,8-21,26-27,30H,3-4,6-7,22-25,28H2,1-2H3/q+1.

What are the key properties of 3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopentylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium?

3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopentylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium has a molecular weight of 844.69 g/mol, XLogP of 11.34, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopentylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 59307275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).