2-[2-(2,3-dihydro-1H-inden-2-yl)propyl]-6-propan-2-yl-4,5,6,7-tetrahydro-1H-indazol-2-ium

C22H31N2+ — CID 170209907

IUPAC2-[2-(2,3-dihydro-1H-inden-2-yl)propyl]-6-propan-2-yl-4,5,6,7-tetrahydro-1H-indazol-2-ium
SMILESCC(C)C1CCc2c[n+](CC(C)C3Cc4ccccc4C3)[nH]c2C1
InChIInChI=1S/C22H30N2/c1-15(2)17-8-9-20-14-24(23-22(20)12-17)13-16(3)21-10-18-6-4-5-7-19(18)11-21/h4-7,14-17,21H,8-13H2,1-3H3/p+1
InChIKeyXZVHIYNXZGFOTI-UHFFFAOYSA-O
MW323.50 g/mol
LogP4.11
Rot. Bonds4

About 2-[2-(2,3-dihydro-1H-inden-2-yl)propyl]-6-propan-2-yl-4,5,6,7-tetrahydro-1H-indazol-2-ium

2-[2-(2,3-dihydro-1H-inden-2-yl)propyl]-6-propan-2-yl-4,5,6,7-tetrahydro-1H-indazol-2-ium (PubChem CID 170209907) has the molecular formula C22H31N2+ and a molecular weight of 323.50 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1H-inden-2-yl)propyl]-6-propan-2-yl-4,5,6,7-tetrahydro-1H-indazol-2-ium.

Molecular Properties

Compound Name2-[2-(2,3-dihydro-1H-inden-2-yl)propyl]-6-propan-2-yl-4,5,6,7-tetrahydro-1H-indazol-2-ium
PubChem CID170209907
Molecular FormulaC22H31N2+
Molecular Weight323.50 g/mol
Exact Mass323.25
IUPAC Name2-[2-(2,3-dihydro-1H-inden-2-yl)propyl]-6-propan-2-yl-4,5,6,7-tetrahydro-1H-indazol-2-ium
SMILESCC(C)C1CCc2c[n+](CC(C)C3Cc4ccccc4C3)[nH]c2C1
InChIInChI=1S/C22H30N2/c1-15(2)17-8-9-20-14-24(23-22(20)12-17)13-16(3)21-10-18-6-4-5-7-19(18)11-21/h4-7,14-17,21H,8-13H2,1-3H3/p+1
InChIKeyXZVHIYNXZGFOTI-UHFFFAOYSA-O
XLogP4.11
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.50
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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 2-[2-(2,3-dihydro-1H-inden-2-yl)propyl]-6-propan-2-yl-4,5,6,7-tetrahydro-1H-indazol-2-ium?
The IUPAC name of 2-[2-(2,3-dihydro-1H-inden-2-yl)propyl]-6-propan-2-yl-4,5,6,7-tetrahydro-1H-indazol-2-ium (CID 170209907) is 2-[2-(2,3-dihydro-1H-inden-2-yl)propyl]-6-propan-2-yl-4,5,6,7-tetrahydro-1H-indazol-2-ium.
What is the SMILES notation for 2-[2-(2,3-dihydro-1H-inden-2-yl)propyl]-6-propan-2-yl-4,5,6,7-tetrahydro-1H-indazol-2-ium?
The canonical SMILES for 2-[2-(2,3-dihydro-1H-inden-2-yl)propyl]-6-propan-2-yl-4,5,6,7-tetrahydro-1H-indazol-2-ium is CC(C)C1CCc2c[n+](CC(C)C3Cc4ccccc4C3)[nH]c2C1.
What is the InChIKey of 2-[2-(2,3-dihydro-1H-inden-2-yl)propyl]-6-propan-2-yl-4,5,6,7-tetrahydro-1H-indazol-2-ium?
The InChIKey is XZVHIYNXZGFOTI-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H30N2/c1-15(2)17-8-9-20-14-24(23-22(20)12-17)13-16(3)21-10-18-6-4-5-7-19(18)11-21/h4-7,14-17,21H,8-13H2,1-3H3/p+1.
What are the key properties of 2-[2-(2,3-dihydro-1H-inden-2-yl)propyl]-6-propan-2-yl-4,5,6,7-tetrahydro-1H-indazol-2-ium?
2-[2-(2,3-dihydro-1H-inden-2-yl)propyl]-6-propan-2-yl-4,5,6,7-tetrahydro-1H-indazol-2-ium has a molecular weight of 323.50 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydro-1H-inden-2-yl)propyl]-6-propan-2-yl-4,5,6,7-tetrahydro-1H-indazol-2-ium is sourced from PubChem (CID 170209907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).