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

C42H38Br2N3O4S+ — CID 59729525

IUPAC3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopenta-2,4-dien-1-ylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium
SMILESCc1ccc2c(c1)sc(/C=C/C=C1/N(CCOc3ccc(Br)cc3)c3ccc([N+](=O)[O-])cc3C1(C)CC1C=CC=C1)[n+]2CCOc1ccc(Br)cc1
InChIInChI=1S/C42H38Br2N3O4S/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/h3-21,26-27,30H,22-25,28H2,1-2H3/q+1
InChIKeySLYCHEWLWRLABP-UHFFFAOYSA-N
MW840.66 g/mol
LogP10.90
Rot. Bonds13

About 3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopenta-2,4-dien-1-ylmethyl)-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-(cyclopenta-2,4-dien-1-ylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium (PubChem CID 59729525) has the molecular formula C42H38Br2N3O4S+ and a molecular weight of 840.66 g/mol. Its IUPAC name is 3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopenta-2,4-dien-1-ylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopenta-2,4-dien-1-ylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium
PubChem CID59729525
Molecular FormulaC42H38Br2N3O4S+
Molecular Weight840.66 g/mol
Exact Mass838.09
IUPAC Name3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopenta-2,4-dien-1-ylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium
SMILESCc1ccc2c(c1)sc(/C=C/C=C1/N(CCOc3ccc(Br)cc3)c3ccc([N+](=O)[O-])cc3C1(C)CC1C=CC=C1)[n+]2CCOc1ccc(Br)cc1
InChIInChI=1S/C42H38Br2N3O4S/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/h3-21,26-27,30H,22-25,28H2,1-2H3/q+1
InChIKeySLYCHEWLWRLABP-UHFFFAOYSA-N
XLogP10.90
TPSA68.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.66
LogP ≤ 510.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopenta-2,4-dien-1-ylmethyl)-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-(cyclopenta-2,4-dien-1-ylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium (CID 59729525) is 3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopenta-2,4-dien-1-ylmethyl)-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-(cyclopenta-2,4-dien-1-ylmethyl)-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-(cyclopenta-2,4-dien-1-ylmethyl)-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)CC1C=CC=C1)[n+]2CCOc1ccc(Br)cc1.
What is the InChIKey of 3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopenta-2,4-dien-1-ylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium?
The InChIKey is SLYCHEWLWRLABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38Br2N3O4S/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/h3-21,26-27,30H,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-(cyclopenta-2,4-dien-1-ylmethyl)-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-(cyclopenta-2,4-dien-1-ylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium has a molecular weight of 840.66 g/mol, XLogP of 10.90, 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-(cyclopenta-2,4-dien-1-ylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 59729525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).