10-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)decanoic acid

C25H34NO2+ — CID 53259066

IUPAC10-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)decanoic acid
SMILESCC1=[N+](CCCCCCCCCC(=O)O)c2ccc3ccccc3c2C1(C)C
InChIInChI=1S/C25H33NO2/c1-19-25(2,3)24-21-14-11-10-13-20(21)16-17-22(24)26(19)18-12-8-6-4-5-7-9-15-23(27)28/h10-11,13-14,16-17H,4-9,12,15,18H2,1-3H3/p+1
InChIKeyJIQBCKLXALJAKD-UHFFFAOYSA-O
MW380.55 g/mol
LogP6.44
Rot. Bonds10

About 10-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)decanoic acid

10-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)decanoic acid (PubChem CID 53259066) has the molecular formula C25H34NO2+ and a molecular weight of 380.55 g/mol. Its IUPAC name is 10-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)decanoic acid.

Molecular Properties

Compound Name10-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)decanoic acid
PubChem CID53259066
Molecular FormulaC25H34NO2+
Molecular Weight380.55 g/mol
Exact Mass380.26
IUPAC Name10-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)decanoic acid
SMILESCC1=[N+](CCCCCCCCCC(=O)O)c2ccc3ccccc3c2C1(C)C
InChIInChI=1S/C25H33NO2/c1-19-25(2,3)24-21-14-11-10-13-20(21)16-17-22(24)26(19)18-12-8-6-4-5-7-9-15-23(27)28/h10-11,13-14,16-17H,4-9,12,15,18H2,1-3H3/p+1
InChIKeyJIQBCKLXALJAKD-UHFFFAOYSA-O
XLogP6.44
TPSA40.31 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.55
LogP ≤ 56.44
H-Bond Donors ≤ 51
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-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)hexanoic acid
CID 10862345
3-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)propanoic acid bromide
CID 10981305
methyl 5-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)pentanoate bromide
CID 53259232
5-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)pentan-1-ol
CID 20650910
3-hexyl-1,1,2-trimethylbenzo[e]indol-3-ium
CID 23558525
1,1,2-trimethyl-3-octylbenzo[e]indol-3-ium
CID 11385361
6-(1,1,2-trimethyl-8-sulfobenzo[e]indol-3-ium-3-yl)hexanoic acid
CID 123963457
5-(1,1,2-trimethyl-7-sulfobenzo[e]indol-3-ium-3-yl)pentanoic acid
CID 86635535
3-butyl-1,1,2-trimethylbenzo[e]indol-3-ium bromide
CID 46784039
6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid iodide
CID 68533817
1,1,2-trimethyl-3-(3-sulfanyloxypropyl)benzo[e]indol-3-ium
CID 18343753
2-[3-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)propyl]isoindole-1,3-dione bromide
CID 23283808

Frequently Asked Questions

What is the IUPAC name of 10-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)decanoic acid?
The IUPAC name of 10-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)decanoic acid (CID 53259066) is 10-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)decanoic acid.
What is the SMILES notation for 10-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)decanoic acid?
The canonical SMILES for 10-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)decanoic acid is CC1=[N+](CCCCCCCCCC(=O)O)c2ccc3ccccc3c2C1(C)C.
What is the InChIKey of 10-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)decanoic acid?
The InChIKey is JIQBCKLXALJAKD-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H33NO2/c1-19-25(2,3)24-21-14-11-10-13-20(21)16-17-22(24)26(19)18-12-8-6-4-5-7-9-15-23(27)28/h10-11,13-14,16-17H,4-9,12,15,18H2,1-3H3/p+1.
What are the key properties of 10-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)decanoic acid?
10-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)decanoic acid has a molecular weight of 380.55 g/mol, XLogP of 6.44, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)decanoic acid is sourced from PubChem (CID 53259066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).