1-(naphthalen-2-ylmethyl)-3-[4-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]butyl]imidazol-1-ium

C32H32N4+2 — CID 155810416

IUPAC1-(naphthalen-2-ylmethyl)-3-[4-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]butyl]imidazol-1-ium
SMILESc1ccc2cc(C[n+]3ccn(CCCCn4cc[n+](Cc5ccc6ccccc6c5)c4)c3)ccc2c1
InChIInChI=1S/C32H32N4/c1-3-9-31-21-27(11-13-29(31)7-1)23-35-19-17-33(25-35)15-5-6-16-34-18-20-36(26-34)24-28-12-14-30-8-2-4-10-32(30)22-28/h1-4,7-14,17-22,25-26H,5-6,15-16,23-24H2/q+2
InChIKeyFPZUABJLTJRRHV-UHFFFAOYSA-N
MW472.64 g/mol
LogP5.75
Rot. Bonds9

About 1-(naphthalen-2-ylmethyl)-3-[4-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]butyl]imidazol-1-ium

1-(naphthalen-2-ylmethyl)-3-[4-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]butyl]imidazol-1-ium (PubChem CID 155810416) has the molecular formula C32H32N4+2 and a molecular weight of 472.64 g/mol. Its IUPAC name is 1-(naphthalen-2-ylmethyl)-3-[4-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]butyl]imidazol-1-ium.

Molecular Properties

Compound Name1-(naphthalen-2-ylmethyl)-3-[4-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]butyl]imidazol-1-ium
PubChem CID155810416
Molecular FormulaC32H32N4+2
Molecular Weight472.64 g/mol
Exact Mass472.26
IUPAC Name1-(naphthalen-2-ylmethyl)-3-[4-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]butyl]imidazol-1-ium
SMILESc1ccc2cc(C[n+]3ccn(CCCCn4cc[n+](Cc5ccc6ccccc6c5)c4)c3)ccc2c1
InChIInChI=1S/C32H32N4/c1-3-9-31-21-27(11-13-29(31)7-1)23-35-19-17-33(25-35)15-5-6-16-34-18-20-36(26-34)24-28-12-14-30-8-2-4-10-32(30)22-28/h1-4,7-14,17-22,25-26H,5-6,15-16,23-24H2/q+2
InChIKeyFPZUABJLTJRRHV-UHFFFAOYSA-N
XLogP5.75
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.64
LogP ≤ 55.75
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-[4-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]butyl]imidazol-1-ium?
The IUPAC name of 1-(naphthalen-2-ylmethyl)-3-[4-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]butyl]imidazol-1-ium (CID 155810416) is 1-(naphthalen-2-ylmethyl)-3-[4-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]butyl]imidazol-1-ium.
What is the SMILES notation for 1-(naphthalen-2-ylmethyl)-3-[4-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]butyl]imidazol-1-ium?
The canonical SMILES for 1-(naphthalen-2-ylmethyl)-3-[4-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]butyl]imidazol-1-ium is c1ccc2cc(C[n+]3ccn(CCCCn4cc[n+](Cc5ccc6ccccc6c5)c4)c3)ccc2c1.
What is the InChIKey of 1-(naphthalen-2-ylmethyl)-3-[4-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]butyl]imidazol-1-ium?
The InChIKey is FPZUABJLTJRRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4/c1-3-9-31-21-27(11-13-29(31)7-1)23-35-19-17-33(25-35)15-5-6-16-34-18-20-36(26-34)24-28-12-14-30-8-2-4-10-32(30)22-28/h1-4,7-14,17-22,25-26H,5-6,15-16,23-24H2/q+2.
What are the key properties of 1-(naphthalen-2-ylmethyl)-3-[4-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]butyl]imidazol-1-ium?
1-(naphthalen-2-ylmethyl)-3-[4-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]butyl]imidazol-1-ium has a molecular weight of 472.64 g/mol, XLogP of 5.75, 9 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-[4-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]butyl]imidazol-1-ium is sourced from PubChem (CID 155810416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).