1-(naphthalen-2-ylmethyl)-3-[7-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]heptyl]imidazol-1-ium

C35H38N4+2 — CID 155806276

IUPAC1-(naphthalen-2-ylmethyl)-3-[7-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]heptyl]imidazol-1-ium
SMILESc1ccc2cc(C[n+]3ccn(CCCCCCCn4cc[n+](Cc5ccc6ccccc6c5)c4)c3)ccc2c1
InChIInChI=1S/C35H38N4/c1(2-8-18-36-20-22-38(28-36)26-30-14-16-32-10-4-6-12-34(32)24-30)3-9-19-37-21-23-39(29-37)27-31-15-17-33-11-5-7-13-35(33)25-31/h4-7,10-17,20-25,28-29H,1-3,8-9,18-19,26-27H2/q+2
InChIKeyFJQLCALICMSOKJ-UHFFFAOYSA-N
MW514.72 g/mol
LogP6.92
Rot. Bonds12

About 1-(naphthalen-2-ylmethyl)-3-[7-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]heptyl]imidazol-1-ium

1-(naphthalen-2-ylmethyl)-3-[7-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]heptyl]imidazol-1-ium (PubChem CID 155806276) has the molecular formula C35H38N4+2 and a molecular weight of 514.72 g/mol. Its IUPAC name is 1-(naphthalen-2-ylmethyl)-3-[7-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]heptyl]imidazol-1-ium.

Molecular Properties

Compound Name1-(naphthalen-2-ylmethyl)-3-[7-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]heptyl]imidazol-1-ium
PubChem CID155806276
Molecular FormulaC35H38N4+2
Molecular Weight514.72 g/mol
Exact Mass514.31
IUPAC Name1-(naphthalen-2-ylmethyl)-3-[7-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]heptyl]imidazol-1-ium
SMILESc1ccc2cc(C[n+]3ccn(CCCCCCCn4cc[n+](Cc5ccc6ccccc6c5)c4)c3)ccc2c1
InChIInChI=1S/C35H38N4/c1(2-8-18-36-20-22-38(28-36)26-30-14-16-32-10-4-6-12-34(32)24-30)3-9-19-37-21-23-39(29-37)27-31-15-17-33-11-5-7-13-35(33)25-31/h4-7,10-17,20-25,28-29H,1-3,8-9,18-19,26-27H2/q+2
InChIKeyFJQLCALICMSOKJ-UHFFFAOYSA-N
XLogP6.92
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.72
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(naphthalen-2-ylmethyl)-3-[7-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]heptyl]imidazol-1-ium?
The IUPAC name of 1-(naphthalen-2-ylmethyl)-3-[7-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]heptyl]imidazol-1-ium (CID 155806276) is 1-(naphthalen-2-ylmethyl)-3-[7-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]heptyl]imidazol-1-ium.
What is the SMILES notation for 1-(naphthalen-2-ylmethyl)-3-[7-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]heptyl]imidazol-1-ium?
The canonical SMILES for 1-(naphthalen-2-ylmethyl)-3-[7-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]heptyl]imidazol-1-ium is c1ccc2cc(C[n+]3ccn(CCCCCCCn4cc[n+](Cc5ccc6ccccc6c5)c4)c3)ccc2c1.
What is the InChIKey of 1-(naphthalen-2-ylmethyl)-3-[7-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]heptyl]imidazol-1-ium?
The InChIKey is FJQLCALICMSOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4/c1(2-8-18-36-20-22-38(28-36)26-30-14-16-32-10-4-6-12-34(32)24-30)3-9-19-37-21-23-39(29-37)27-31-15-17-33-11-5-7-13-35(33)25-31/h4-7,10-17,20-25,28-29H,1-3,8-9,18-19,26-27H2/q+2.
What are the key properties of 1-(naphthalen-2-ylmethyl)-3-[7-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]heptyl]imidazol-1-ium?
1-(naphthalen-2-ylmethyl)-3-[7-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]heptyl]imidazol-1-ium has a molecular weight of 514.72 g/mol, XLogP of 6.92, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(naphthalen-2-ylmethyl)-3-[7-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]heptyl]imidazol-1-ium is sourced from PubChem (CID 155806276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).