1-methyl-2-[1-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1-(1-methylpyridin-1-ium-2-yl)ethyl]pyridin-1-ium

C27H30N3+3 — CID 153276035

IUPAC1-methyl-2-[1-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1-(1-methylpyridin-1-ium-2-yl)ethyl]pyridin-1-ium
SMILESCc1c(-c2cccc[n+]2C)cccc1C(C)(c1cccc[n+]1C)c1cccc[n+]1C
InChIInChI=1S/C27H30N3/c1-21-22(24-15-6-9-18-28(24)3)13-12-14-23(21)27(2,25-16-7-10-19-29(25)4)26-17-8-11-20-30(26)5/h6-20H,1-5H3/q+3
InChIKeySQCOAWKSYVCGLR-UHFFFAOYSA-N
MW396.56 g/mol
LogP3.49
Rot. Bonds4

About 1-methyl-2-[1-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1-(1-methylpyridin-1-ium-2-yl)ethyl]pyridin-1-ium

1-methyl-2-[1-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1-(1-methylpyridin-1-ium-2-yl)ethyl]pyridin-1-ium (PubChem CID 153276035) has the molecular formula C27H30N3+3 and a molecular weight of 396.56 g/mol. Its IUPAC name is 1-methyl-2-[1-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1-(1-methylpyridin-1-ium-2-yl)ethyl]pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-[1-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1-(1-methylpyridin-1-ium-2-yl)ethyl]pyridin-1-ium
PubChem CID153276035
Molecular FormulaC27H30N3+3
Molecular Weight396.56 g/mol
Exact Mass396.24
IUPAC Name1-methyl-2-[1-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1-(1-methylpyridin-1-ium-2-yl)ethyl]pyridin-1-ium
SMILESCc1c(-c2cccc[n+]2C)cccc1C(C)(c1cccc[n+]1C)c1cccc[n+]1C
InChIInChI=1S/C27H30N3/c1-21-22(24-15-6-9-18-28(24)3)13-12-14-23(21)27(2,25-16-7-10-19-29(25)4)26-17-8-11-20-30(26)5/h6-20H,1-5H3/q+3
InChIKeySQCOAWKSYVCGLR-UHFFFAOYSA-N
XLogP3.49
TPSA11.64 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 53.49
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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Related Compounds

1-methyl-2-[1-[2-methyl-3-(2-methylnaphthalen-1-yl)phenyl]-1-(2-methylphenyl)ethyl]pyridin-1-ium;1-methyl-2-[2-methyl-3-[1-(2-methylphenyl)-1-(1-methylpyridin-1-ium-2-yl)ethyl]phenyl]pyridin-1-ium
CID 159155519
2-methyl-3-[2-methyl-3-[2-[1-methyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium-2-yl]propan-2-yl]phenyl]isoquinolin-2-ium
CID 123315659
2-methyl-1-[2-methyl-3-[1-(2-methylphenyl)-1-(1-methylpyridin-1-ium-2-yl)ethyl]phenyl]isoquinolin-2-ium
CID 153276028
1-methyl-2-(2-methylsulfanylphenyl)pyridin-1-ium
CID 59187657
1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium
CID 59522858
1-methyl-2-(1-methyltriphenylen-2-yl)pyridin-1-ium
CID 159416367
2-[bis(2-methylphenyl)-phenylmethyl]-1-methyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium
CID 153276076
2-[2,3-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium
CID 158240011
1-methyl-2-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium dichloride
CID 69331009
1-methyl-2,6-bis(1-methylpyridin-1-ium-2-yl)pyridin-1-ium
CID 58150990
1-methyl-2-(3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-4-yl)pyridin-1-ium
CID 162283141
1-methyl-2-[2-methyl-3-(2H-pyridin-1-yl)phenyl]pyridin-1-ium
CID 170523863

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[1-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1-(1-methylpyridin-1-ium-2-yl)ethyl]pyridin-1-ium?
The IUPAC name of 1-methyl-2-[1-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1-(1-methylpyridin-1-ium-2-yl)ethyl]pyridin-1-ium (CID 153276035) is 1-methyl-2-[1-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1-(1-methylpyridin-1-ium-2-yl)ethyl]pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-[1-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1-(1-methylpyridin-1-ium-2-yl)ethyl]pyridin-1-ium?
The canonical SMILES for 1-methyl-2-[1-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1-(1-methylpyridin-1-ium-2-yl)ethyl]pyridin-1-ium is Cc1c(-c2cccc[n+]2C)cccc1C(C)(c1cccc[n+]1C)c1cccc[n+]1C.
What is the InChIKey of 1-methyl-2-[1-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1-(1-methylpyridin-1-ium-2-yl)ethyl]pyridin-1-ium?
The InChIKey is SQCOAWKSYVCGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N3/c1-21-22(24-15-6-9-18-28(24)3)13-12-14-23(21)27(2,25-16-7-10-19-29(25)4)26-17-8-11-20-30(26)5/h6-20H,1-5H3/q+3.
What are the key properties of 1-methyl-2-[1-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1-(1-methylpyridin-1-ium-2-yl)ethyl]pyridin-1-ium?
1-methyl-2-[1-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1-(1-methylpyridin-1-ium-2-yl)ethyl]pyridin-1-ium has a molecular weight of 396.56 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[1-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1-(1-methylpyridin-1-ium-2-yl)ethyl]pyridin-1-ium is sourced from PubChem (CID 153276035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).