2-[3-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)propyl]isoindole-1,3-dione bromide

C26H25BrN2O2 — CID 23283808

IUPAC2-[3-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)propyl]isoindole-1,3-dione bromide
SMILESCC1=[N+](CCCN2C(=O)c3ccccc3C2=O)c2ccc3ccccc3c2C1(C)C.[Br-]
InChIInChI=1S/C26H25N2O2.BrH/c1-17-26(2,3)23-19-10-5-4-9-18(19)13-14-22(23)27(17)15-8-16-28-24(29)20-11-6-7-12-21(20)25(28)30;/h4-7,9-14H,8,15-16H2,1-3H3;1H/q+1;/p-1
InChIKeyLRLTZVUKJQCPJX-UHFFFAOYSA-M
MW477.40 g/mol
LogP1.93
Rot. Bonds4

About 2-[3-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)propyl]isoindole-1,3-dione bromide

2-[3-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)propyl]isoindole-1,3-dione bromide (PubChem CID 23283808) has the molecular formula C26H25BrN2O2 and a molecular weight of 477.40 g/mol. Its IUPAC name is 2-[3-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)propyl]isoindole-1,3-dione bromide.

Molecular Properties

Compound Name2-[3-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)propyl]isoindole-1,3-dione bromide
PubChem CID23283808
Molecular FormulaC26H25BrN2O2
Molecular Weight477.40 g/mol
Exact Mass476.11
IUPAC Name2-[3-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)propyl]isoindole-1,3-dione bromide
SMILESCC1=[N+](CCCN2C(=O)c3ccccc3C2=O)c2ccc3ccccc3c2C1(C)C.[Br-]
InChIInChI=1S/C26H25N2O2.BrH/c1-17-26(2,3)23-19-10-5-4-9-18(19)13-14-22(23)27(17)15-8-16-28-24(29)20-11-6-7-12-21(20)25(28)30;/h4-7,9-14H,8,15-16H2,1-3H3;1H/q+1;/p-1
InChIKeyLRLTZVUKJQCPJX-UHFFFAOYSA-M
XLogP1.93
TPSA40.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.40
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-1,1,2-trimethylbenzo[e]indol-3-ium bromide
CID 46784039
1,1,2-trimethyl-3-(3-sulfanyloxypropyl)benzo[e]indol-3-ium
CID 18343753
1,1,2-trimethyl-3-octylbenzo[e]indol-3-ium
CID 11385361
3-hexyl-1,1,2-trimethylbenzo[e]indol-3-ium
CID 23558525
5-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)pentan-1-ol
CID 20650910
3-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)propanoic acid bromide
CID 10981305
10-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)decanoic acid
CID 53259066
6-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)hexanoic acid
CID 10862345
methyl 5-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)pentanoate bromide
CID 53259232
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
3-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-1,1,2-trimethylbenzo[e]indol-3-ium
CID 170215624
4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3-[4-(1,3-dioxoisoindol-2-yl)butyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 10328454

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)propyl]isoindole-1,3-dione bromide?
The IUPAC name of 2-[3-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)propyl]isoindole-1,3-dione bromide (CID 23283808) is 2-[3-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)propyl]isoindole-1,3-dione bromide.
What is the SMILES notation for 2-[3-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)propyl]isoindole-1,3-dione bromide?
The canonical SMILES for 2-[3-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)propyl]isoindole-1,3-dione bromide is CC1=[N+](CCCN2C(=O)c3ccccc3C2=O)c2ccc3ccccc3c2C1(C)C.[Br-].
What is the InChIKey of 2-[3-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)propyl]isoindole-1,3-dione bromide?
The InChIKey is LRLTZVUKJQCPJX-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H25N2O2.BrH/c1-17-26(2,3)23-19-10-5-4-9-18(19)13-14-22(23)27(17)15-8-16-28-24(29)20-11-6-7-12-21(20)25(28)30;/h4-7,9-14H,8,15-16H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-[3-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)propyl]isoindole-1,3-dione bromide?
2-[3-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)propyl]isoindole-1,3-dione bromide has a molecular weight of 477.40 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)propyl]isoindole-1,3-dione bromide is sourced from PubChem (CID 23283808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).