1-(naphthalen-2-ylmethyl)-3-[5-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]pentyl]imidazol-1-ium dibromide

C33H34Br2N4 — CID 162676590

IUPAC1-(naphthalen-2-ylmethyl)-3-[5-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]pentyl]imidazol-1-ium dibromide
SMILES[Br-].[Br-].c1ccc2cc(C[n+]3ccn(CCCCCn4cc[n+](Cc5ccc6ccccc6c5)c4)c3)ccc2c1
InChIInChI=1S/C33H34N4.2BrH/c1(6-16-34-18-20-36(26-34)24-28-12-14-30-8-2-4-10-32(30)22-28)7-17-35-19-21-37(27-35)25-29-13-15-31-9-3-5-11-33(31)23-29;;/h2-5,8-15,18-23,26-27H,1,6-7,16-17,24-25H2;2*1H/q+2;;/p-2
InChIKeyZUQDXLUSOLMKRU-UHFFFAOYSA-L
MW646.47 g/mol
LogP0.15
Rot. Bonds10

About 1-(naphthalen-2-ylmethyl)-3-[5-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]pentyl]imidazol-1-ium dibromide

1-(naphthalen-2-ylmethyl)-3-[5-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]pentyl]imidazol-1-ium dibromide (PubChem CID 162676590) has the molecular formula C33H34Br2N4 and a molecular weight of 646.47 g/mol. Its IUPAC name is 1-(naphthalen-2-ylmethyl)-3-[5-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]pentyl]imidazol-1-ium dibromide.

Molecular Properties

Compound Name1-(naphthalen-2-ylmethyl)-3-[5-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]pentyl]imidazol-1-ium dibromide
PubChem CID162676590
Molecular FormulaC33H34Br2N4
Molecular Weight646.47 g/mol
Exact Mass644.12
IUPAC Name1-(naphthalen-2-ylmethyl)-3-[5-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]pentyl]imidazol-1-ium dibromide
SMILES[Br-].[Br-].c1ccc2cc(C[n+]3ccn(CCCCCn4cc[n+](Cc5ccc6ccccc6c5)c4)c3)ccc2c1
InChIInChI=1S/C33H34N4.2BrH/c1(6-16-34-18-20-36(26-34)24-28-12-14-30-8-2-4-10-32(30)22-28)7-17-35-19-21-37(27-35)25-29-13-15-31-9-3-5-11-33(31)23-29;;/h2-5,8-15,18-23,26-27H,1,6-7,16-17,24-25H2;2*1H/q+2;;/p-2
InChIKeyZUQDXLUSOLMKRU-UHFFFAOYSA-L
XLogP0.15
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.47
LogP ≤ 50.15
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-[5-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]pentyl]imidazol-1-ium dibromide?
The IUPAC name of 1-(naphthalen-2-ylmethyl)-3-[5-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]pentyl]imidazol-1-ium dibromide (CID 162676590) is 1-(naphthalen-2-ylmethyl)-3-[5-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]pentyl]imidazol-1-ium dibromide.
What is the SMILES notation for 1-(naphthalen-2-ylmethyl)-3-[5-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]pentyl]imidazol-1-ium dibromide?
The canonical SMILES for 1-(naphthalen-2-ylmethyl)-3-[5-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]pentyl]imidazol-1-ium dibromide is [Br-].[Br-].c1ccc2cc(C[n+]3ccn(CCCCCn4cc[n+](Cc5ccc6ccccc6c5)c4)c3)ccc2c1.
What is the InChIKey of 1-(naphthalen-2-ylmethyl)-3-[5-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]pentyl]imidazol-1-ium dibromide?
The InChIKey is ZUQDXLUSOLMKRU-UHFFFAOYSA-L. The full InChI is InChI=1S/C33H34N4.2BrH/c1(6-16-34-18-20-36(26-34)24-28-12-14-30-8-2-4-10-32(30)22-28)7-17-35-19-21-37(27-35)25-29-13-15-31-9-3-5-11-33(31)23-29;;/h2-5,8-15,18-23,26-27H,1,6-7,16-17,24-25H2;2*1H/q+2;;/p-2.
What are the key properties of 1-(naphthalen-2-ylmethyl)-3-[5-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]pentyl]imidazol-1-ium dibromide?
1-(naphthalen-2-ylmethyl)-3-[5-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]pentyl]imidazol-1-ium dibromide has a molecular weight of 646.47 g/mol, XLogP of 0.15, 10 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-[5-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]pentyl]imidazol-1-ium dibromide is sourced from PubChem (CID 162676590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).