1-[[1,3,5-trimethyl-3,5-bis(pyridin-1-ium-1-ylmethyl)cyclohexyl]methyl]pyridin-1-ium

C27H36N3+3 — CID 59798489

IUPAC1-[[1,3,5-trimethyl-3,5-bis(pyridin-1-ium-1-ylmethyl)cyclohexyl]methyl]pyridin-1-ium
SMILESCC1(C[n+]2ccccc2)CC(C)(C[n+]2ccccc2)CC(C)(C[n+]2ccccc2)C1
InChIInChI=1S/C27H36N3/c1-25(22-28-13-7-4-8-14-28)19-26(2,23-29-15-9-5-10-16-29)21-27(3,20-25)24-30-17-11-6-12-18-30/h4-18H,19-24H2,1-3H3/q+3
InChIKeyQWTDQSDRIIACMV-UHFFFAOYSA-N
MW402.61 g/mol
LogP4.15
Rot. Bonds6

About 1-[[1,3,5-trimethyl-3,5-bis(pyridin-1-ium-1-ylmethyl)cyclohexyl]methyl]pyridin-1-ium

1-[[1,3,5-trimethyl-3,5-bis(pyridin-1-ium-1-ylmethyl)cyclohexyl]methyl]pyridin-1-ium (PubChem CID 59798489) has the molecular formula C27H36N3+3 and a molecular weight of 402.61 g/mol. Its IUPAC name is 1-[[1,3,5-trimethyl-3,5-bis(pyridin-1-ium-1-ylmethyl)cyclohexyl]methyl]pyridin-1-ium.

Molecular Properties

Compound Name1-[[1,3,5-trimethyl-3,5-bis(pyridin-1-ium-1-ylmethyl)cyclohexyl]methyl]pyridin-1-ium
PubChem CID59798489
Molecular FormulaC27H36N3+3
Molecular Weight402.61 g/mol
Exact Mass402.29
IUPAC Name1-[[1,3,5-trimethyl-3,5-bis(pyridin-1-ium-1-ylmethyl)cyclohexyl]methyl]pyridin-1-ium
SMILESCC1(C[n+]2ccccc2)CC(C)(C[n+]2ccccc2)CC(C)(C[n+]2ccccc2)C1
InChIInChI=1S/C27H36N3/c1-25(22-28-13-7-4-8-14-28)19-26(2,23-29-15-9-5-10-16-29)21-27(3,20-25)24-30-17-11-6-12-18-30/h4-18H,19-24H2,1-3H3/q+3
InChIKeyQWTDQSDRIIACMV-UHFFFAOYSA-N
XLogP4.15
TPSA11.64 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.61
LogP ≤ 54.15
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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Frequently Asked Questions

What is the IUPAC name of 1-[[1,3,5-trimethyl-3,5-bis(pyridin-1-ium-1-ylmethyl)cyclohexyl]methyl]pyridin-1-ium?
The IUPAC name of 1-[[1,3,5-trimethyl-3,5-bis(pyridin-1-ium-1-ylmethyl)cyclohexyl]methyl]pyridin-1-ium (CID 59798489) is 1-[[1,3,5-trimethyl-3,5-bis(pyridin-1-ium-1-ylmethyl)cyclohexyl]methyl]pyridin-1-ium.
What is the SMILES notation for 1-[[1,3,5-trimethyl-3,5-bis(pyridin-1-ium-1-ylmethyl)cyclohexyl]methyl]pyridin-1-ium?
The canonical SMILES for 1-[[1,3,5-trimethyl-3,5-bis(pyridin-1-ium-1-ylmethyl)cyclohexyl]methyl]pyridin-1-ium is CC1(C[n+]2ccccc2)CC(C)(C[n+]2ccccc2)CC(C)(C[n+]2ccccc2)C1.
What is the InChIKey of 1-[[1,3,5-trimethyl-3,5-bis(pyridin-1-ium-1-ylmethyl)cyclohexyl]methyl]pyridin-1-ium?
The InChIKey is QWTDQSDRIIACMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N3/c1-25(22-28-13-7-4-8-14-28)19-26(2,23-29-15-9-5-10-16-29)21-27(3,20-25)24-30-17-11-6-12-18-30/h4-18H,19-24H2,1-3H3/q+3.
What are the key properties of 1-[[1,3,5-trimethyl-3,5-bis(pyridin-1-ium-1-ylmethyl)cyclohexyl]methyl]pyridin-1-ium?
1-[[1,3,5-trimethyl-3,5-bis(pyridin-1-ium-1-ylmethyl)cyclohexyl]methyl]pyridin-1-ium has a molecular weight of 402.61 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1,3,5-trimethyl-3,5-bis(pyridin-1-ium-1-ylmethyl)cyclohexyl]methyl]pyridin-1-ium is sourced from PubChem (CID 59798489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).