ethyl-(7-ethylidene-4-hexyl-2-pentylimidazo[1,5-a]pyridine-2,4-diium-8-ylidene)-methylazanium

C23H40N3+3 — CID 123508403

IUPACethyl-(7-ethylidene-4-hexyl-2-pentylimidazo[1,5-a]pyridine-2,4-diium-8-ylidene)-methylazanium
SMILESCC=C1C=C[N+]2(CCCCCC)C=[N+](CCCCC)C=C2/C1=[N+](\C)CC
InChIInChI=1S/C23H40N3/c1-6-10-12-14-17-26-18-15-21(8-3)23(24(5)9-4)22(26)19-25(20-26)16-13-11-7-2/h8,15,18-20H,6-7,9-14,16-17H2,1-5H3/q+3/b21-8?,24-23+
InChIKeyWPQRWZMIQPAQRH-JEKHKMMKSA-N
MW358.59 g/mol
LogP5.05
Rot. Bonds10

About ethyl-(7-ethylidene-4-hexyl-2-pentylimidazo[1,5-a]pyridine-2,4-diium-8-ylidene)-methylazanium

ethyl-(7-ethylidene-4-hexyl-2-pentylimidazo[1,5-a]pyridine-2,4-diium-8-ylidene)-methylazanium (PubChem CID 123508403) has the molecular formula C23H40N3+3 and a molecular weight of 358.59 g/mol. Its IUPAC name is ethyl-(7-ethylidene-4-hexyl-2-pentylimidazo[1,5-a]pyridine-2,4-diium-8-ylidene)-methylazanium.

Molecular Properties

Compound Nameethyl-(7-ethylidene-4-hexyl-2-pentylimidazo[1,5-a]pyridine-2,4-diium-8-ylidene)-methylazanium
PubChem CID123508403
Molecular FormulaC23H40N3+3
Molecular Weight358.59 g/mol
Exact Mass358.32
IUPAC Nameethyl-(7-ethylidene-4-hexyl-2-pentylimidazo[1,5-a]pyridine-2,4-diium-8-ylidene)-methylazanium
SMILESCC=C1C=C[N+]2(CCCCCC)C=[N+](CCCCC)C=C2/C1=[N+](\C)CC
InChIInChI=1S/C23H40N3/c1-6-10-12-14-17-26-18-15-21(8-3)23(24(5)9-4)22(26)19-25(20-26)16-13-11-7-2/h8,15,18-20H,6-7,9-14,16-17H2,1-5H3/q+3/b21-8?,24-23+
InChIKeyWPQRWZMIQPAQRH-JEKHKMMKSA-N
XLogP5.05
TPSA6.02 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.59
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 ethyl-(7-ethylidene-4-hexyl-2-pentylimidazo[1,5-a]pyridine-2,4-diium-8-ylidene)-methylazanium?
The IUPAC name of ethyl-(7-ethylidene-4-hexyl-2-pentylimidazo[1,5-a]pyridine-2,4-diium-8-ylidene)-methylazanium (CID 123508403) is ethyl-(7-ethylidene-4-hexyl-2-pentylimidazo[1,5-a]pyridine-2,4-diium-8-ylidene)-methylazanium.
What is the SMILES notation for ethyl-(7-ethylidene-4-hexyl-2-pentylimidazo[1,5-a]pyridine-2,4-diium-8-ylidene)-methylazanium?
The canonical SMILES for ethyl-(7-ethylidene-4-hexyl-2-pentylimidazo[1,5-a]pyridine-2,4-diium-8-ylidene)-methylazanium is CC=C1C=C[N+]2(CCCCCC)C=[N+](CCCCC)C=C2/C1=[N+](\C)CC.
What is the InChIKey of ethyl-(7-ethylidene-4-hexyl-2-pentylimidazo[1,5-a]pyridine-2,4-diium-8-ylidene)-methylazanium?
The InChIKey is WPQRWZMIQPAQRH-JEKHKMMKSA-N. The full InChI is InChI=1S/C23H40N3/c1-6-10-12-14-17-26-18-15-21(8-3)23(24(5)9-4)22(26)19-25(20-26)16-13-11-7-2/h8,15,18-20H,6-7,9-14,16-17H2,1-5H3/q+3/b21-8?,24-23+.
What are the key properties of ethyl-(7-ethylidene-4-hexyl-2-pentylimidazo[1,5-a]pyridine-2,4-diium-8-ylidene)-methylazanium?
ethyl-(7-ethylidene-4-hexyl-2-pentylimidazo[1,5-a]pyridine-2,4-diium-8-ylidene)-methylazanium has a molecular weight of 358.59 g/mol, XLogP of 5.05, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-(7-ethylidene-4-hexyl-2-pentylimidazo[1,5-a]pyridine-2,4-diium-8-ylidene)-methylazanium is sourced from PubChem (CID 123508403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).