1,2,2,4-tetramethyl-6-[phenyl-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-1-ium-6-ylidene)methyl]-3,4-dihydroquinoline chloride

C33H41ClN2 — CID 68529870

IUPAC1,2,2,4-tetramethyl-6-[phenyl-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-1-ium-6-ylidene)methyl]-3,4-dihydroquinoline chloride
SMILESCC1CC(C)(C)N(C)c2ccc(C(c3ccccc3)=c3ccc4c(c3)C(C)CC(C)(C)[N+]=4C)cc21.[Cl-]
InChIInChI=1S/C33H41N2.ClH/c1-22-20-32(3,4)34(7)29-16-14-25(18-27(22)29)31(24-12-10-9-11-13-24)26-15-17-30-28(19-26)23(2)21-33(5,6)35(30)8;/h9-19,22-23H,20-21H2,1-8H3;1H/q+1;/p-1
InChIKeyLJPKCEPJLOSFIX-UHFFFAOYSA-M
MW501.16 g/mol
LogP3.07
Rot. Bonds2

About 1,2,2,4-tetramethyl-6-[phenyl-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-1-ium-6-ylidene)methyl]-3,4-dihydroquinoline chloride

1,2,2,4-tetramethyl-6-[phenyl-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-1-ium-6-ylidene)methyl]-3,4-dihydroquinoline chloride (PubChem CID 68529870) has the molecular formula C33H41ClN2 and a molecular weight of 501.16 g/mol. Its IUPAC name is 1,2,2,4-tetramethyl-6-[phenyl-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-1-ium-6-ylidene)methyl]-3,4-dihydroquinoline chloride.

Molecular Properties

Compound Name1,2,2,4-tetramethyl-6-[phenyl-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-1-ium-6-ylidene)methyl]-3,4-dihydroquinoline chloride
PubChem CID68529870
Molecular FormulaC33H41ClN2
Molecular Weight501.16 g/mol
Exact Mass500.30
IUPAC Name1,2,2,4-tetramethyl-6-[phenyl-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-1-ium-6-ylidene)methyl]-3,4-dihydroquinoline chloride
SMILESCC1CC(C)(C)N(C)c2ccc(C(c3ccccc3)=c3ccc4c(c3)C(C)CC(C)(C)[N+]=4C)cc21.[Cl-]
InChIInChI=1S/C33H41N2.ClH/c1-22-20-32(3,4)34(7)29-16-14-25(18-27(22)29)31(24-12-10-9-11-13-24)26-15-17-30-28(19-26)23(2)21-33(5,6)35(30)8;/h9-19,22-23H,20-21H2,1-8H3;1H/q+1;/p-1
InChIKeyLJPKCEPJLOSFIX-UHFFFAOYSA-M
XLogP3.07
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.16
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,2,4-tetramethyl-6-[phenyl-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-1-ium-6-ylidene)methyl]-3,4-dihydroquinoline chloride?
The IUPAC name of 1,2,2,4-tetramethyl-6-[phenyl-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-1-ium-6-ylidene)methyl]-3,4-dihydroquinoline chloride (CID 68529870) is 1,2,2,4-tetramethyl-6-[phenyl-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-1-ium-6-ylidene)methyl]-3,4-dihydroquinoline chloride.
What is the SMILES notation for 1,2,2,4-tetramethyl-6-[phenyl-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-1-ium-6-ylidene)methyl]-3,4-dihydroquinoline chloride?
The canonical SMILES for 1,2,2,4-tetramethyl-6-[phenyl-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-1-ium-6-ylidene)methyl]-3,4-dihydroquinoline chloride is CC1CC(C)(C)N(C)c2ccc(C(c3ccccc3)=c3ccc4c(c3)C(C)CC(C)(C)[N+]=4C)cc21.[Cl-].
What is the InChIKey of 1,2,2,4-tetramethyl-6-[phenyl-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-1-ium-6-ylidene)methyl]-3,4-dihydroquinoline chloride?
The InChIKey is LJPKCEPJLOSFIX-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H41N2.ClH/c1-22-20-32(3,4)34(7)29-16-14-25(18-27(22)29)31(24-12-10-9-11-13-24)26-15-17-30-28(19-26)23(2)21-33(5,6)35(30)8;/h9-19,22-23H,20-21H2,1-8H3;1H/q+1;/p-1.
What are the key properties of 1,2,2,4-tetramethyl-6-[phenyl-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-1-ium-6-ylidene)methyl]-3,4-dihydroquinoline chloride?
1,2,2,4-tetramethyl-6-[phenyl-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-1-ium-6-ylidene)methyl]-3,4-dihydroquinoline chloride has a molecular weight of 501.16 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,4-tetramethyl-6-[phenyl-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-1-ium-6-ylidene)methyl]-3,4-dihydroquinoline chloride is sourced from PubChem (CID 68529870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).