3-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-1,1,2-trimethylbenzo[e]indol-3-ium

C22H28NO2+ — CID 170215624

IUPAC3-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-1,1,2-trimethylbenzo[e]indol-3-ium
SMILESCC1=[N+](CC(C)(C)C2OCCO2)c2ccc3ccccc3c2C1(C)C
InChIInChI=1S/C22H28NO2/c1-15-22(4,5)19-17-9-7-6-8-16(17)10-11-18(19)23(15)14-21(2,3)20-24-12-13-25-20/h6-11,20H,12-14H2,1-5H3/q+1
InChIKeyOLVMPMUXLBJPCM-UHFFFAOYSA-N
MW338.47 g/mol
LogP4.64
Rot. Bonds3

About 3-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-1,1,2-trimethylbenzo[e]indol-3-ium

3-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-1,1,2-trimethylbenzo[e]indol-3-ium (PubChem CID 170215624) has the molecular formula C22H28NO2+ and a molecular weight of 338.47 g/mol. Its IUPAC name is 3-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-1,1,2-trimethylbenzo[e]indol-3-ium.

Molecular Properties

Compound Name3-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-1,1,2-trimethylbenzo[e]indol-3-ium
PubChem CID170215624
Molecular FormulaC22H28NO2+
Molecular Weight338.47 g/mol
Exact Mass338.21
IUPAC Name3-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-1,1,2-trimethylbenzo[e]indol-3-ium
SMILESCC1=[N+](CC(C)(C)C2OCCO2)c2ccc3ccccc3c2C1(C)C
InChIInChI=1S/C22H28NO2/c1-15-22(4,5)19-17-9-7-6-8-16(17)10-11-18(19)23(15)14-21(2,3)20-24-12-13-25-20/h6-11,20H,12-14H2,1-5H3/q+1
InChIKeyOLVMPMUXLBJPCM-UHFFFAOYSA-N
XLogP4.64
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-1,1,2-trimethylbenzo[e]indol-3-ium?
The IUPAC name of 3-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-1,1,2-trimethylbenzo[e]indol-3-ium (CID 170215624) is 3-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-1,1,2-trimethylbenzo[e]indol-3-ium.
What is the SMILES notation for 3-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-1,1,2-trimethylbenzo[e]indol-3-ium?
The canonical SMILES for 3-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-1,1,2-trimethylbenzo[e]indol-3-ium is CC1=[N+](CC(C)(C)C2OCCO2)c2ccc3ccccc3c2C1(C)C.
What is the InChIKey of 3-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-1,1,2-trimethylbenzo[e]indol-3-ium?
The InChIKey is OLVMPMUXLBJPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28NO2/c1-15-22(4,5)19-17-9-7-6-8-16(17)10-11-18(19)23(15)14-21(2,3)20-24-12-13-25-20/h6-11,20H,12-14H2,1-5H3/q+1.
What are the key properties of 3-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-1,1,2-trimethylbenzo[e]indol-3-ium?
3-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-1,1,2-trimethylbenzo[e]indol-3-ium has a molecular weight of 338.47 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-1,1,2-trimethylbenzo[e]indol-3-ium is sourced from PubChem (CID 170215624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).