2-[[3-(naphthalen-2-ylmethyl)-2-propylimidazol-3-ium-1-yl]methyl]quinoline chloride

C27H26ClN3 — CID 134157886

IUPAC2-[[3-(naphthalen-2-ylmethyl)-2-propylimidazol-3-ium-1-yl]methyl]quinoline chloride
SMILESCCCc1n(Cc2ccc3ccccc3n2)cc[n+]1Cc1ccc2ccccc2c1.[Cl-]
InChIInChI=1S/C27H26N3.ClH/c1-2-7-27-29(19-21-12-13-22-8-3-4-10-24(22)18-21)16-17-30(27)20-25-15-14-23-9-5-6-11-26(23)28-25;/h3-6,8-18H,2,7,19-20H2,1H3;1H/q+1;/p-1
InChIKeyPYZZMMUEXYKIPV-UHFFFAOYSA-M
MW427.98 g/mol
LogP2.53
Rot. Bonds6

About 2-[[3-(naphthalen-2-ylmethyl)-2-propylimidazol-3-ium-1-yl]methyl]quinoline chloride

2-[[3-(naphthalen-2-ylmethyl)-2-propylimidazol-3-ium-1-yl]methyl]quinoline chloride (PubChem CID 134157886) has the molecular formula C27H26ClN3 and a molecular weight of 427.98 g/mol. Its IUPAC name is 2-[[3-(naphthalen-2-ylmethyl)-2-propylimidazol-3-ium-1-yl]methyl]quinoline chloride.

Molecular Properties

Compound Name2-[[3-(naphthalen-2-ylmethyl)-2-propylimidazol-3-ium-1-yl]methyl]quinoline chloride
PubChem CID134157886
Molecular FormulaC27H26ClN3
Molecular Weight427.98 g/mol
Exact Mass427.18
IUPAC Name2-[[3-(naphthalen-2-ylmethyl)-2-propylimidazol-3-ium-1-yl]methyl]quinoline chloride
SMILESCCCc1n(Cc2ccc3ccccc3n2)cc[n+]1Cc1ccc2ccccc2c1.[Cl-]
InChIInChI=1S/C27H26N3.ClH/c1-2-7-27-29(19-21-12-13-22-8-3-4-10-24(22)18-21)16-17-30(27)20-25-15-14-23-9-5-6-11-26(23)28-25;/h3-6,8-18H,2,7,19-20H2,1H3;1H/q+1;/p-1
InChIKeyPYZZMMUEXYKIPV-UHFFFAOYSA-M
XLogP2.53
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.98
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[[3-(naphthalen-2-ylmethyl)-2-propylimidazol-3-ium-1-yl]methyl]quinoline chloride?
The IUPAC name of 2-[[3-(naphthalen-2-ylmethyl)-2-propylimidazol-3-ium-1-yl]methyl]quinoline chloride (CID 134157886) is 2-[[3-(naphthalen-2-ylmethyl)-2-propylimidazol-3-ium-1-yl]methyl]quinoline chloride.
What is the SMILES notation for 2-[[3-(naphthalen-2-ylmethyl)-2-propylimidazol-3-ium-1-yl]methyl]quinoline chloride?
The canonical SMILES for 2-[[3-(naphthalen-2-ylmethyl)-2-propylimidazol-3-ium-1-yl]methyl]quinoline chloride is CCCc1n(Cc2ccc3ccccc3n2)cc[n+]1Cc1ccc2ccccc2c1.[Cl-].
What is the InChIKey of 2-[[3-(naphthalen-2-ylmethyl)-2-propylimidazol-3-ium-1-yl]methyl]quinoline chloride?
The InChIKey is PYZZMMUEXYKIPV-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H26N3.ClH/c1-2-7-27-29(19-21-12-13-22-8-3-4-10-24(22)18-21)16-17-30(27)20-25-15-14-23-9-5-6-11-26(23)28-25;/h3-6,8-18H,2,7,19-20H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-[[3-(naphthalen-2-ylmethyl)-2-propylimidazol-3-ium-1-yl]methyl]quinoline chloride?
2-[[3-(naphthalen-2-ylmethyl)-2-propylimidazol-3-ium-1-yl]methyl]quinoline chloride has a molecular weight of 427.98 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(naphthalen-2-ylmethyl)-2-propylimidazol-3-ium-1-yl]methyl]quinoline chloride is sourced from PubChem (CID 134157886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).