1-[2-[4-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]-3,5-dimethylpyridin-1-ium

C30H36N3+3 — CID 102183349

IUPAC1-[2-[4-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]-3,5-dimethylpyridin-1-ium
SMILESCc1cc(C)c[n+](CC[n+]2ccc(-c3cc[n+](Cc4ccc(C(C)(C)C)cc4)cc3)cc2)c1
InChIInChI=1S/C30H36N3/c1-24-20-25(2)22-33(21-24)19-18-31-14-10-27(11-15-31)28-12-16-32(17-13-28)23-26-6-8-29(9-7-26)30(3,4)5/h6-17,20-22H,18-19,23H2,1-5H3/q+3
InChIKeyNPZKSDOJHGCKBE-UHFFFAOYSA-N
MW438.64 g/mol
LogP4.88
Rot. Bonds6

About 1-[2-[4-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]-3,5-dimethylpyridin-1-ium

1-[2-[4-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]-3,5-dimethylpyridin-1-ium (PubChem CID 102183349) has the molecular formula C30H36N3+3 and a molecular weight of 438.64 g/mol. Its IUPAC name is 1-[2-[4-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]-3,5-dimethylpyridin-1-ium.

Molecular Properties

Compound Name1-[2-[4-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]-3,5-dimethylpyridin-1-ium
PubChem CID102183349
Molecular FormulaC30H36N3+3
Molecular Weight438.64 g/mol
Exact Mass438.29
IUPAC Name1-[2-[4-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]-3,5-dimethylpyridin-1-ium
SMILESCc1cc(C)c[n+](CC[n+]2ccc(-c3cc[n+](Cc4ccc(C(C)(C)C)cc4)cc3)cc2)c1
InChIInChI=1S/C30H36N3/c1-24-20-25(2)22-33(21-24)19-18-31-14-10-27(11-15-31)28-12-16-32(17-13-28)23-26-6-8-29(9-7-26)30(3,4)5/h6-17,20-22H,18-19,23H2,1-5H3/q+3
InChIKeyNPZKSDOJHGCKBE-UHFFFAOYSA-N
XLogP4.88
TPSA11.64 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.64
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[2-[4-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]-3,5-dimethylpyridin-1-ium with MolForge

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Related Compounds

1-[(4-tert-butylphenyl)methyl]-4-[1-[2-[4-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium;tetrakis(trifluoromethanesulfonate)
CID 56647118
4-tert-butyl-1-[[4-[(4-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium
CID 53320732
1-[2-[4-[1-[2-(3,5-dimethylphenyl)ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]-3,5-dimethylpyridin-1-ium
CID 177495576
1-[(4-methylphenyl)methyl]-4-pyridin-4-ylpyridin-1-ium
CID 71342806
1-[(4-methoxyphenyl)methyl]-4-[1-[(4-methylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 129061302
1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-4-[1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 89253840
4-pyridin-1-ium-4-yl-1-[[4-[4-[(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium
CID 102048437
1-benzyl-4-(3-methylphenyl)pyridin-1-ium
CID 139731998
1-tert-butyl-4-ethylbenzene
CID 157359507
4-[3-[3,5-bis[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]-5-[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]-1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium
CID 162779030
3-[(4-tert-butylphenyl)methyl]-1,3-thiazol-3-ium;4-methylbenzenesulfonate
CID 139692847
4-[2-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]ethynyl]-N,N-bis[4-[2-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]ethynyl]phenyl]aniline trihexafluorophosphate
CID 10876998

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]-3,5-dimethylpyridin-1-ium?
The IUPAC name of 1-[2-[4-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]-3,5-dimethylpyridin-1-ium (CID 102183349) is 1-[2-[4-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]-3,5-dimethylpyridin-1-ium.
What is the SMILES notation for 1-[2-[4-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]-3,5-dimethylpyridin-1-ium?
The canonical SMILES for 1-[2-[4-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]-3,5-dimethylpyridin-1-ium is Cc1cc(C)c[n+](CC[n+]2ccc(-c3cc[n+](Cc4ccc(C(C)(C)C)cc4)cc3)cc2)c1.
What is the InChIKey of 1-[2-[4-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]-3,5-dimethylpyridin-1-ium?
The InChIKey is NPZKSDOJHGCKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N3/c1-24-20-25(2)22-33(21-24)19-18-31-14-10-27(11-15-31)28-12-16-32(17-13-28)23-26-6-8-29(9-7-26)30(3,4)5/h6-17,20-22H,18-19,23H2,1-5H3/q+3.
What are the key properties of 1-[2-[4-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]-3,5-dimethylpyridin-1-ium?
1-[2-[4-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]-3,5-dimethylpyridin-1-ium has a molecular weight of 438.64 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]-3,5-dimethylpyridin-1-ium is sourced from PubChem (CID 102183349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).