2-[2,6-di(propan-2-yl)phenyl]-1,3,3-trimethyl-2-azoniaspiro[4.5]dec-1-ene

C24H38N+ — CID 122595108

IUPAC2-[2,6-di(propan-2-yl)phenyl]-1,3,3-trimethyl-2-azoniaspiro[4.5]dec-1-ene
SMILESCC1=[N+](c2c(C(C)C)cccc2C(C)C)C(C)(C)CC12CCCCC2
InChIInChI=1S/C24H38N/c1-17(2)20-12-11-13-21(18(3)4)22(20)25-19(5)24(16-23(25,6)7)14-9-8-10-15-24/h11-13,17-18H,8-10,14-16H2,1-7H3/q+1
InChIKeyHKEGHTGISGQHJK-UHFFFAOYSA-N
MW340.58 g/mol
LogP7.17
Rot. Bonds3

About 2-[2,6-di(propan-2-yl)phenyl]-1,3,3-trimethyl-2-azoniaspiro[4.5]dec-1-ene

2-[2,6-di(propan-2-yl)phenyl]-1,3,3-trimethyl-2-azoniaspiro[4.5]dec-1-ene (PubChem CID 122595108) has the molecular formula C24H38N+ and a molecular weight of 340.58 g/mol. Its IUPAC name is 2-[2,6-di(propan-2-yl)phenyl]-1,3,3-trimethyl-2-azoniaspiro[4.5]dec-1-ene.

Molecular Properties

Compound Name2-[2,6-di(propan-2-yl)phenyl]-1,3,3-trimethyl-2-azoniaspiro[4.5]dec-1-ene
PubChem CID122595108
Molecular FormulaC24H38N+
Molecular Weight340.58 g/mol
Exact Mass340.30
IUPAC Name2-[2,6-di(propan-2-yl)phenyl]-1,3,3-trimethyl-2-azoniaspiro[4.5]dec-1-ene
SMILESCC1=[N+](c2c(C(C)C)cccc2C(C)C)C(C)(C)CC12CCCCC2
InChIInChI=1S/C24H38N/c1-17(2)20-12-11-13-21(18(3)4)22(20)25-19(5)24(16-23(25,6)7)14-9-8-10-15-24/h11-13,17-18H,8-10,14-16H2,1-7H3/q+1
InChIKeyHKEGHTGISGQHJK-UHFFFAOYSA-N
XLogP7.17
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.58
LogP ≤ 57.17
H-Bond Donors ≤ 50
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-[2,6-di(propan-2-yl)phenyl]-1,3,3-trimethyl-2-azoniaspiro[4.5]dec-1-ene?
The IUPAC name of 2-[2,6-di(propan-2-yl)phenyl]-1,3,3-trimethyl-2-azoniaspiro[4.5]dec-1-ene (CID 122595108) is 2-[2,6-di(propan-2-yl)phenyl]-1,3,3-trimethyl-2-azoniaspiro[4.5]dec-1-ene.
What is the SMILES notation for 2-[2,6-di(propan-2-yl)phenyl]-1,3,3-trimethyl-2-azoniaspiro[4.5]dec-1-ene?
The canonical SMILES for 2-[2,6-di(propan-2-yl)phenyl]-1,3,3-trimethyl-2-azoniaspiro[4.5]dec-1-ene is CC1=[N+](c2c(C(C)C)cccc2C(C)C)C(C)(C)CC12CCCCC2.
What is the InChIKey of 2-[2,6-di(propan-2-yl)phenyl]-1,3,3-trimethyl-2-azoniaspiro[4.5]dec-1-ene?
The InChIKey is HKEGHTGISGQHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N/c1-17(2)20-12-11-13-21(18(3)4)22(20)25-19(5)24(16-23(25,6)7)14-9-8-10-15-24/h11-13,17-18H,8-10,14-16H2,1-7H3/q+1.
What are the key properties of 2-[2,6-di(propan-2-yl)phenyl]-1,3,3-trimethyl-2-azoniaspiro[4.5]dec-1-ene?
2-[2,6-di(propan-2-yl)phenyl]-1,3,3-trimethyl-2-azoniaspiro[4.5]dec-1-ene has a molecular weight of 340.58 g/mol, XLogP of 7.17, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-di(propan-2-yl)phenyl]-1,3,3-trimethyl-2-azoniaspiro[4.5]dec-1-ene is sourced from PubChem (CID 122595108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).