2,4,6-tri(propan-2-yl)-1-[[2,4,6-tri(propan-2-yl)pyridin-1-ium-1-yl]methyl]pyridin-1-ium

C29H48N2+2 — CID 157080596

IUPAC2,4,6-tri(propan-2-yl)-1-[[2,4,6-tri(propan-2-yl)pyridin-1-ium-1-yl]methyl]pyridin-1-ium
SMILESCC(C)c1cc(C(C)C)[n+](C[n+]2c(C(C)C)cc(C(C)C)cc2C(C)C)c(C(C)C)c1
InChIInChI=1S/C29H48N2/c1-18(2)24-13-26(20(5)6)30(27(14-24)21(7)8)17-31-28(22(9)10)15-25(19(3)4)16-29(31)23(11)12/h13-16,18-23H,17H2,1-12H3/q+2
InChIKeyLWBKKUQJQXBQTR-UHFFFAOYSA-N
MW424.72 g/mol
LogP7.51
Rot. Bonds8

About 2,4,6-tri(propan-2-yl)-1-[[2,4,6-tri(propan-2-yl)pyridin-1-ium-1-yl]methyl]pyridin-1-ium

2,4,6-tri(propan-2-yl)-1-[[2,4,6-tri(propan-2-yl)pyridin-1-ium-1-yl]methyl]pyridin-1-ium (PubChem CID 157080596) has the molecular formula C29H48N2+2 and a molecular weight of 424.72 g/mol. Its IUPAC name is 2,4,6-tri(propan-2-yl)-1-[[2,4,6-tri(propan-2-yl)pyridin-1-ium-1-yl]methyl]pyridin-1-ium.

Molecular Properties

Compound Name2,4,6-tri(propan-2-yl)-1-[[2,4,6-tri(propan-2-yl)pyridin-1-ium-1-yl]methyl]pyridin-1-ium
PubChem CID157080596
Molecular FormulaC29H48N2+2
Molecular Weight424.72 g/mol
Exact Mass424.38
IUPAC Name2,4,6-tri(propan-2-yl)-1-[[2,4,6-tri(propan-2-yl)pyridin-1-ium-1-yl]methyl]pyridin-1-ium
SMILESCC(C)c1cc(C(C)C)[n+](C[n+]2c(C(C)C)cc(C(C)C)cc2C(C)C)c(C(C)C)c1
InChIInChI=1S/C29H48N2/c1-18(2)24-13-26(20(5)6)30(27(14-24)21(7)8)17-31-28(22(9)10)15-25(19(3)4)16-29(31)23(11)12/h13-16,18-23H,17H2,1-12H3/q+2
InChIKeyLWBKKUQJQXBQTR-UHFFFAOYSA-N
XLogP7.51
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.72
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2,4,6-tri(propan-2-yl)-1-[[2,4,6-tri(propan-2-yl)pyridin-1-ium-1-yl]methyl]pyridin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 175757661
CID 175757661
magnesium;1,3,5-tri(propan-2-yl)benzene;dibromide
CID 175275405
1-[1-[3,5-di(propan-2-yl)phenyl]ethenyl]-3,5-di(propan-2-yl)benzene
CID 173174943
[2,4,6-tri(propan-2-yl)phenyl]phosphane
CID 609106
[3-(hydroxymethyl)-5-propan-2-ylphenyl]methanol
CID 122692713
1-propan-2-yl-3,5-bis(4-propan-2-ylphenyl)benzene
CID 91306143
1,3-diiodo-5-propan-2-ylbenzene
CID 86082350
1-ethyl-3,5-di(propan-2-yl)pyridin-1-ium
CID 69390119
CID 23175245
CID 23175245
1-ethylsulfanyl-3,5-di(propan-2-yl)benzene
CID 162469287
1,3-diethyl-2-methyl-5-propan-2-ylbenzene
CID 153439448
[3,5-di(propan-2-yl)phenyl]phosphanium tetrafluoroborate
CID 161167553

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tri(propan-2-yl)-1-[[2,4,6-tri(propan-2-yl)pyridin-1-ium-1-yl]methyl]pyridin-1-ium?
The IUPAC name of 2,4,6-tri(propan-2-yl)-1-[[2,4,6-tri(propan-2-yl)pyridin-1-ium-1-yl]methyl]pyridin-1-ium (CID 157080596) is 2,4,6-tri(propan-2-yl)-1-[[2,4,6-tri(propan-2-yl)pyridin-1-ium-1-yl]methyl]pyridin-1-ium.
What is the SMILES notation for 2,4,6-tri(propan-2-yl)-1-[[2,4,6-tri(propan-2-yl)pyridin-1-ium-1-yl]methyl]pyridin-1-ium?
The canonical SMILES for 2,4,6-tri(propan-2-yl)-1-[[2,4,6-tri(propan-2-yl)pyridin-1-ium-1-yl]methyl]pyridin-1-ium is CC(C)c1cc(C(C)C)[n+](C[n+]2c(C(C)C)cc(C(C)C)cc2C(C)C)c(C(C)C)c1.
What is the InChIKey of 2,4,6-tri(propan-2-yl)-1-[[2,4,6-tri(propan-2-yl)pyridin-1-ium-1-yl]methyl]pyridin-1-ium?
The InChIKey is LWBKKUQJQXBQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48N2/c1-18(2)24-13-26(20(5)6)30(27(14-24)21(7)8)17-31-28(22(9)10)15-25(19(3)4)16-29(31)23(11)12/h13-16,18-23H,17H2,1-12H3/q+2.
What are the key properties of 2,4,6-tri(propan-2-yl)-1-[[2,4,6-tri(propan-2-yl)pyridin-1-ium-1-yl]methyl]pyridin-1-ium?
2,4,6-tri(propan-2-yl)-1-[[2,4,6-tri(propan-2-yl)pyridin-1-ium-1-yl]methyl]pyridin-1-ium has a molecular weight of 424.72 g/mol, XLogP of 7.51, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tri(propan-2-yl)-1-[[2,4,6-tri(propan-2-yl)pyridin-1-ium-1-yl]methyl]pyridin-1-ium is sourced from PubChem (CID 157080596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).