2,3-dihydro-1H-indene;1H-indene;3H-indole;1,2,2-trimethyl-1,3-dihydroisoindol-2-ium

C37H41N2+ — CID 157380379

IUPAC2,3-dihydro-1H-indene;1H-indene;3H-indole;1,2,2-trimethyl-1,3-dihydroisoindol-2-ium
SMILESC1=Cc2ccccc2C1.C1=Nc2ccccc2C1.CC1c2ccccc2C[N+]1(C)C.c1ccc2c(c1)CCC2
InChIInChI=1S/C11H16N.C9H10.C9H8.C8H7N/c1-9-11-7-5-4-6-10(11)8-12(9,2)3;2*1-2-5-9-7-3-6-8(9)4-1;1-2-4-8-7(3-1)5-6-9-8/h4-7,9H,8H2,1-3H3;1-2,4-5H,3,6-7H2;1-6H,7H2;1-4,6H,5H2/q+1;;;
InChIKeyBKUSBGOIRONYSF-UHFFFAOYSA-N
MW513.75 g/mol
LogP8.71
Rot. Bonds

About 2,3-dihydro-1H-indene;1H-indene;3H-indole;1,2,2-trimethyl-1,3-dihydroisoindol-2-ium

2,3-dihydro-1H-indene;1H-indene;3H-indole;1,2,2-trimethyl-1,3-dihydroisoindol-2-ium (PubChem CID 157380379) has the molecular formula C37H41N2+ and a molecular weight of 513.75 g/mol. Its IUPAC name is 2,3-dihydro-1H-indene;1H-indene;3H-indole;1,2,2-trimethyl-1,3-dihydroisoindol-2-ium.

Molecular Properties

Compound Name2,3-dihydro-1H-indene;1H-indene;3H-indole;1,2,2-trimethyl-1,3-dihydroisoindol-2-ium
PubChem CID157380379
Molecular FormulaC37H41N2+
Molecular Weight513.75 g/mol
Exact Mass513.33
IUPAC Name2,3-dihydro-1H-indene;1H-indene;3H-indole;1,2,2-trimethyl-1,3-dihydroisoindol-2-ium
SMILESC1=Cc2ccccc2C1.C1=Nc2ccccc2C1.CC1c2ccccc2C[N+]1(C)C.c1ccc2c(c1)CCC2
InChIInChI=1S/C11H16N.C9H10.C9H8.C8H7N/c1-9-11-7-5-4-6-10(11)8-12(9,2)3;2*1-2-5-9-7-3-6-8(9)4-1;1-2-4-8-7(3-1)5-6-9-8/h4-7,9H,8H2,1-3H3;1-2,4-5H,3,6-7H2;1-6H,7H2;1-4,6H,5H2/q+1;;;
InChIKeyBKUSBGOIRONYSF-UHFFFAOYSA-N
XLogP8.71
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.75
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-indene;1H-indene;3H-indole;1,2,2-trimethyl-1,3-dihydroisoindol-2-ium?
The IUPAC name of 2,3-dihydro-1H-indene;1H-indene;3H-indole;1,2,2-trimethyl-1,3-dihydroisoindol-2-ium (CID 157380379) is 2,3-dihydro-1H-indene;1H-indene;3H-indole;1,2,2-trimethyl-1,3-dihydroisoindol-2-ium.
What is the SMILES notation for 2,3-dihydro-1H-indene;1H-indene;3H-indole;1,2,2-trimethyl-1,3-dihydroisoindol-2-ium?
The canonical SMILES for 2,3-dihydro-1H-indene;1H-indene;3H-indole;1,2,2-trimethyl-1,3-dihydroisoindol-2-ium is C1=Cc2ccccc2C1.C1=Nc2ccccc2C1.CC1c2ccccc2C[N+]1(C)C.c1ccc2c(c1)CCC2.
What is the InChIKey of 2,3-dihydro-1H-indene;1H-indene;3H-indole;1,2,2-trimethyl-1,3-dihydroisoindol-2-ium?
The InChIKey is BKUSBGOIRONYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N.C9H10.C9H8.C8H7N/c1-9-11-7-5-4-6-10(11)8-12(9,2)3;2*1-2-5-9-7-3-6-8(9)4-1;1-2-4-8-7(3-1)5-6-9-8/h4-7,9H,8H2,1-3H3;1-2,4-5H,3,6-7H2;1-6H,7H2;1-4,6H,5H2/q+1;;;.
What are the key properties of 2,3-dihydro-1H-indene;1H-indene;3H-indole;1,2,2-trimethyl-1,3-dihydroisoindol-2-ium?
2,3-dihydro-1H-indene;1H-indene;3H-indole;1,2,2-trimethyl-1,3-dihydroisoindol-2-ium has a molecular weight of 513.75 g/mol, XLogP of 8.71, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-indene;1H-indene;3H-indole;1,2,2-trimethyl-1,3-dihydroisoindol-2-ium is sourced from PubChem (CID 157380379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).