trimethyl-[4-[2-[(2R)-1-methyl-3,4-dihydro-2H-quinolin-2-yl]ethyl]phenyl]azanium

C21H29N2+ — CID 7053742

IUPACtrimethyl-[4-[2-[(2R)-1-methyl-3,4-dihydro-2H-quinolin-2-yl]ethyl]phenyl]azanium
SMILESCN1c2ccccc2CC[C@H]1CCc1ccc([N+](C)(C)C)cc1
InChIInChI=1S/C21H29N2/c1-22-19(14-12-18-7-5-6-8-21(18)22)13-9-17-10-15-20(16-11-17)23(2,3)4/h5-8,10-11,15-16,19H,9,12-14H2,1-4H3/q+1/t19-/m1/s1
InChIKeyLORUANLEMKRMSP-LJQANCHMSA-N
MW309.48 g/mol
LogP4.27
Rot. Bonds4

About trimethyl-[4-[2-[(2R)-1-methyl-3,4-dihydro-2H-quinolin-2-yl]ethyl]phenyl]azanium

trimethyl-[4-[2-[(2R)-1-methyl-3,4-dihydro-2H-quinolin-2-yl]ethyl]phenyl]azanium (PubChem CID 7053742) has the molecular formula C21H29N2+ and a molecular weight of 309.48 g/mol. Its IUPAC name is trimethyl-[4-[2-[(2R)-1-methyl-3,4-dihydro-2H-quinolin-2-yl]ethyl]phenyl]azanium.

Molecular Properties

Compound Nametrimethyl-[4-[2-[(2R)-1-methyl-3,4-dihydro-2H-quinolin-2-yl]ethyl]phenyl]azanium
PubChem CID7053742
Molecular FormulaC21H29N2+
Molecular Weight309.48 g/mol
Exact Mass309.23
IUPAC Nametrimethyl-[4-[2-[(2R)-1-methyl-3,4-dihydro-2H-quinolin-2-yl]ethyl]phenyl]azanium
SMILESCN1c2ccccc2CC[C@H]1CCc1ccc([N+](C)(C)C)cc1
InChIInChI=1S/C21H29N2/c1-22-19(14-12-18-7-5-6-8-21(18)22)13-9-17-10-15-20(16-11-17)23(2,3)4/h5-8,10-11,15-16,19H,9,12-14H2,1-4H3/q+1/t19-/m1/s1
InChIKeyLORUANLEMKRMSP-LJQANCHMSA-N
XLogP4.27
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[4-[2-[(2R)-1-methyl-3,4-dihydro-2H-quinolin-2-yl]ethyl]phenyl]azanium?
The IUPAC name of trimethyl-[4-[2-[(2R)-1-methyl-3,4-dihydro-2H-quinolin-2-yl]ethyl]phenyl]azanium (CID 7053742) is trimethyl-[4-[2-[(2R)-1-methyl-3,4-dihydro-2H-quinolin-2-yl]ethyl]phenyl]azanium.
What is the SMILES notation for trimethyl-[4-[2-[(2R)-1-methyl-3,4-dihydro-2H-quinolin-2-yl]ethyl]phenyl]azanium?
The canonical SMILES for trimethyl-[4-[2-[(2R)-1-methyl-3,4-dihydro-2H-quinolin-2-yl]ethyl]phenyl]azanium is CN1c2ccccc2CC[C@H]1CCc1ccc([N+](C)(C)C)cc1.
What is the InChIKey of trimethyl-[4-[2-[(2R)-1-methyl-3,4-dihydro-2H-quinolin-2-yl]ethyl]phenyl]azanium?
The InChIKey is LORUANLEMKRMSP-LJQANCHMSA-N. The full InChI is InChI=1S/C21H29N2/c1-22-19(14-12-18-7-5-6-8-21(18)22)13-9-17-10-15-20(16-11-17)23(2,3)4/h5-8,10-11,15-16,19H,9,12-14H2,1-4H3/q+1/t19-/m1/s1.
What are the key properties of trimethyl-[4-[2-[(2R)-1-methyl-3,4-dihydro-2H-quinolin-2-yl]ethyl]phenyl]azanium?
trimethyl-[4-[2-[(2R)-1-methyl-3,4-dihydro-2H-quinolin-2-yl]ethyl]phenyl]azanium has a molecular weight of 309.48 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[4-[2-[(2R)-1-methyl-3,4-dihydro-2H-quinolin-2-yl]ethyl]phenyl]azanium is sourced from PubChem (CID 7053742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).