trimethyl-[3-[4-[1-[3-(trimethylazaniumyl)propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]azanium

C22H38N4+4 — CID 71336311

IUPACtrimethyl-[3-[4-[1-[3-(trimethylazaniumyl)propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]azanium
SMILESC[N+](C)(C)CCC[n+]1ccc(-c2cc[n+](CCC[N+](C)(C)C)cc2)cc1
InChIInChI=1S/C22H38N4/c1-25(2,3)19-7-13-23-15-9-21(10-16-23)22-11-17-24(18-12-22)14-8-20-26(4,5)6/h9-12,15-18H,7-8,13-14,19-20H2,1-6H3/q+4
InChIKeyRHUHAEOMZGWHEL-UHFFFAOYSA-N
MW358.57 g/mol
LogP2.12
Rot. Bonds9

About trimethyl-[3-[4-[1-[3-(trimethylazaniumyl)propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]azanium

trimethyl-[3-[4-[1-[3-(trimethylazaniumyl)propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]azanium (PubChem CID 71336311) has the molecular formula C22H38N4+4 and a molecular weight of 358.57 g/mol. Its IUPAC name is trimethyl-[3-[4-[1-[3-(trimethylazaniumyl)propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]azanium.

Molecular Properties

Compound Nametrimethyl-[3-[4-[1-[3-(trimethylazaniumyl)propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]azanium
PubChem CID71336311
Molecular FormulaC22H38N4+4
Molecular Weight358.57 g/mol
Exact Mass358.31
IUPAC Nametrimethyl-[3-[4-[1-[3-(trimethylazaniumyl)propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]azanium
SMILESC[N+](C)(C)CCC[n+]1ccc(-c2cc[n+](CCC[N+](C)(C)C)cc2)cc1
InChIInChI=1S/C22H38N4/c1-25(2,3)19-7-13-23-15-9-21(10-16-23)22-11-17-24(18-12-22)14-8-20-26(4,5)6/h9-12,15-18H,7-8,13-14,19-20H2,1-6H3/q+4
InChIKeyRHUHAEOMZGWHEL-UHFFFAOYSA-N
XLogP2.12
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.57
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-[4-[1-[3-(trimethylazaniumyl)propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]azanium?
The IUPAC name of trimethyl-[3-[4-[1-[3-(trimethylazaniumyl)propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]azanium (CID 71336311) is trimethyl-[3-[4-[1-[3-(trimethylazaniumyl)propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]azanium.
What is the SMILES notation for trimethyl-[3-[4-[1-[3-(trimethylazaniumyl)propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]azanium?
The canonical SMILES for trimethyl-[3-[4-[1-[3-(trimethylazaniumyl)propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]azanium is C[N+](C)(C)CCC[n+]1ccc(-c2cc[n+](CCC[N+](C)(C)C)cc2)cc1.
What is the InChIKey of trimethyl-[3-[4-[1-[3-(trimethylazaniumyl)propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]azanium?
The InChIKey is RHUHAEOMZGWHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4/c1-25(2,3)19-7-13-23-15-9-21(10-16-23)22-11-17-24(18-12-22)14-8-20-26(4,5)6/h9-12,15-18H,7-8,13-14,19-20H2,1-6H3/q+4.
What are the key properties of trimethyl-[3-[4-[1-[3-(trimethylazaniumyl)propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]azanium?
trimethyl-[3-[4-[1-[3-(trimethylazaniumyl)propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]azanium has a molecular weight of 358.57 g/mol, XLogP of 2.12, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-[4-[1-[3-(trimethylazaniumyl)propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]azanium is sourced from PubChem (CID 71336311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).