6-[(2E)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide

C39H49BrN2O4 — CID 171361435

IUPAC6-[(2E)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide
SMILESCC1(C)C(/C=C/C=C/C=C/C=C2/N(CCCCCC(=O)O)c3ccccc3C2(C)C)=[N+](CCCCCC(=O)O)c2ccccc21.[Br-]
InChIInChI=1S/C39H48N2O4.BrH/c1-38(2)30-20-14-16-22-32(30)40(28-18-8-12-26-36(42)43)34(38)24-10-6-5-7-11-25-35-39(3,4)31-21-15-17-23-33(31)41(35)29-19-9-13-27-37(44)45;/h5-7,10-11,14-17,20-25H,8-9,12-13,18-19,26-29H2,1-4H3,(H-,42,43,44,45);1H
InChIKeyBPGNRSBFKVCFLM-UHFFFAOYSA-N
MW689.74 g/mol
LogP5.71
Rot. Bonds16

About 6-[(2E)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide

6-[(2E)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide (PubChem CID 171361435) has the molecular formula C39H49BrN2O4 and a molecular weight of 689.74 g/mol. Its IUPAC name is 6-[(2E)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide.

Molecular Properties

Compound Name6-[(2E)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide
PubChem CID171361435
Molecular FormulaC39H49BrN2O4
Molecular Weight689.74 g/mol
Exact Mass688.29
IUPAC Name6-[(2E)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide
SMILESCC1(C)C(/C=C/C=C/C=C/C=C2/N(CCCCCC(=O)O)c3ccccc3C2(C)C)=[N+](CCCCCC(=O)O)c2ccccc21.[Br-]
InChIInChI=1S/C39H48N2O4.BrH/c1-38(2)30-20-14-16-22-32(30)40(28-18-8-12-26-36(42)43)34(38)24-10-6-5-7-11-25-35-39(3,4)31-21-15-17-23-33(31)41(35)29-19-9-13-27-37(44)45;/h5-7,10-11,14-17,20-25H,8-9,12-13,18-19,26-29H2,1-4H3,(H-,42,43,44,45);1H
InChIKeyBPGNRSBFKVCFLM-UHFFFAOYSA-N
XLogP5.71
TPSA80.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.74
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[(2E)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(2Z)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide
CID 112758622
6-[2-[3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide
CID 175153013
5-[(2E)-2-[(E)-3-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]pentyl-triethylazanium
CID 163520039
(2E)-2-[(2E,4E)-5-(3,3-dimethyl-1-octadecylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-octadecylindole bromide
CID 131637555
6-[(2Z)-3,3-dimethyl-2-[(2E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoic acid
CID 118395433
(2Z)-2-[(2E,4E)-5-(3,3-dimethyl-1-octadecylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-octadecylindole
CID 6060441
6-[2-[7-[1-(5-carboxypentyl)-3,3,5-trimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]hexanoic acid
CID 175117514
4-[2-[7-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 4090077
6-[2-[5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate
CID 171364034
4-[2-[5-[1-(4-hydroxypent-4-enyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butanoic acid;oxidooxy carboniodidate
CID 160945727
bis(1-dodecyl-2-[7-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole);perchlorate
CID 159893442
6-[2-[5-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 90699822

Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide?
The IUPAC name of 6-[(2E)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide (CID 171361435) is 6-[(2E)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide.
What is the SMILES notation for 6-[(2E)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide?
The canonical SMILES for 6-[(2E)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide is CC1(C)C(/C=C/C=C/C=C/C=C2/N(CCCCCC(=O)O)c3ccccc3C2(C)C)=[N+](CCCCCC(=O)O)c2ccccc21.[Br-].
What is the InChIKey of 6-[(2E)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide?
The InChIKey is BPGNRSBFKVCFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N2O4.BrH/c1-38(2)30-20-14-16-22-32(30)40(28-18-8-12-26-36(42)43)34(38)24-10-6-5-7-11-25-35-39(3,4)31-21-15-17-23-33(31)41(35)29-19-9-13-27-37(44)45;/h5-7,10-11,14-17,20-25H,8-9,12-13,18-19,26-29H2,1-4H3,(H-,42,43,44,45);1H.
What are the key properties of 6-[(2E)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide?
6-[(2E)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide has a molecular weight of 689.74 g/mol, XLogP of 5.71, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide is sourced from PubChem (CID 171361435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).