bromo-[3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-(4-bromoazanidylbutyl)-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl]azanide

C37H44Br2ClN4- — CID 59391491

IUPACbromo-[3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-(4-bromoazanidylbutyl)-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl]azanide
SMILESCC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCC[N-]Br)c4ccccc4C3(C)C)CCC2)=[N+](CCC[N-]Br)c2ccccc21
InChIInChI=1S/C37H44Br2ClN4/c1-36(2)29-15-5-7-17-31(29)43(25-10-9-23-41-38)33(36)21-19-27-13-11-14-28(35(27)40)20-22-34-37(3,4)30-16-6-8-18-32(30)44(34)26-12-24-42-39/h5-8,15-22H,9-14,23-26H2,1-4H3/q-1
InChIKeyRJEJULXEJBAOEQ-UHFFFAOYSA-N
MW740.05 g/mol
LogP11.44
Rot. Bonds12

About bromo-[3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-(4-bromoazanidylbutyl)-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl]azanide

bromo-[3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-(4-bromoazanidylbutyl)-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl]azanide (PubChem CID 59391491) has the molecular formula C37H44Br2ClN4- and a molecular weight of 740.05 g/mol. Its IUPAC name is bromo-[3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-(4-bromoazanidylbutyl)-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl]azanide.

Molecular Properties

Compound Namebromo-[3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-(4-bromoazanidylbutyl)-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl]azanide
PubChem CID59391491
Molecular FormulaC37H44Br2ClN4-
Molecular Weight740.05 g/mol
Exact Mass737.16
IUPAC Namebromo-[3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-(4-bromoazanidylbutyl)-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl]azanide
SMILESCC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCC[N-]Br)c4ccccc4C3(C)C)CCC2)=[N+](CCC[N-]Br)c2ccccc21
InChIInChI=1S/C37H44Br2ClN4/c1-36(2)29-15-5-7-17-31(29)43(25-10-9-23-41-38)33(36)21-19-27-13-11-14-28(35(27)40)20-22-34-37(3,4)30-16-6-8-18-32(30)44(34)26-12-24-42-39/h5-8,15-22H,9-14,23-26H2,1-4H3/q-1
InChIKeyRJEJULXEJBAOEQ-UHFFFAOYSA-N
XLogP11.44
TPSA34.45 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.05
LogP ≤ 511.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-[(2E)-2-[2-[3-[(E)-2-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid
CID 178184435
6-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid;ethane
CID 178164263
4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 10259348
5-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(5-formyloxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]pentyl formate
CID 140825174
2-[2-[2-[2-chloro-3-[2-[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanol
CID 54480213
4-[2-[2-[2-chloro-3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butanoic acid
CID 76584105
potassium 3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate
CID 24944054
4-[2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(3-formyloxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butanoic acid
CID 58527229
4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-methylsulfonylbutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid
CID 91122214
(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole
CID 10077877
6-[2-[2-[3-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]-N-methylhexanamide
CID 160932542
4-[(2E)-2-[(2Z)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 6007258

Frequently Asked Questions

What is the IUPAC name of bromo-[3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-(4-bromoazanidylbutyl)-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl]azanide?
The IUPAC name of bromo-[3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-(4-bromoazanidylbutyl)-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl]azanide (CID 59391491) is bromo-[3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-(4-bromoazanidylbutyl)-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl]azanide.
What is the SMILES notation for bromo-[3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-(4-bromoazanidylbutyl)-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl]azanide?
The canonical SMILES for bromo-[3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-(4-bromoazanidylbutyl)-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl]azanide is CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCC[N-]Br)c4ccccc4C3(C)C)CCC2)=[N+](CCC[N-]Br)c2ccccc21.
What is the InChIKey of bromo-[3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-(4-bromoazanidylbutyl)-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl]azanide?
The InChIKey is RJEJULXEJBAOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44Br2ClN4/c1-36(2)29-15-5-7-17-31(29)43(25-10-9-23-41-38)33(36)21-19-27-13-11-14-28(35(27)40)20-22-34-37(3,4)30-16-6-8-18-32(30)44(34)26-12-24-42-39/h5-8,15-22H,9-14,23-26H2,1-4H3/q-1.
What are the key properties of bromo-[3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-(4-bromoazanidylbutyl)-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl]azanide?
bromo-[3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-(4-bromoazanidylbutyl)-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl]azanide has a molecular weight of 740.05 g/mol, XLogP of 11.44, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bromo-[3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-(4-bromoazanidylbutyl)-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl]azanide is sourced from PubChem (CID 59391491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).