1-(naphthalen-2-ylmethyl)-3-[6-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]hexyl]imidazol-1-ium

C34H36N4+2 — CID 155815677

IUPAC1-(naphthalen-2-ylmethyl)-3-[6-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]hexyl]imidazol-1-ium
SMILESc1ccc2cc(C[n+]3ccn(CCCCCCn4cc[n+](Cc5ccc6ccccc6c5)c4)c3)ccc2c1
InChIInChI=1S/C34H36N4/c1(7-17-35-19-21-37(27-35)25-29-13-15-31-9-3-5-11-33(31)23-29)2-8-18-36-20-22-38(28-36)26-30-14-16-32-10-4-6-12-34(32)24-30/h3-6,9-16,19-24,27-28H,1-2,7-8,17-18,25-26H2/q+2
InChIKeyNIHPUOLSPFZMCE-UHFFFAOYSA-N
MW500.69 g/mol
LogP6.53
Rot. Bonds11

About 1-(naphthalen-2-ylmethyl)-3-[6-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]hexyl]imidazol-1-ium

1-(naphthalen-2-ylmethyl)-3-[6-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]hexyl]imidazol-1-ium (PubChem CID 155815677) has the molecular formula C34H36N4+2 and a molecular weight of 500.69 g/mol. Its IUPAC name is 1-(naphthalen-2-ylmethyl)-3-[6-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]hexyl]imidazol-1-ium.

Molecular Properties

Compound Name1-(naphthalen-2-ylmethyl)-3-[6-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]hexyl]imidazol-1-ium
PubChem CID155815677
Molecular FormulaC34H36N4+2
Molecular Weight500.69 g/mol
Exact Mass500.29
IUPAC Name1-(naphthalen-2-ylmethyl)-3-[6-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]hexyl]imidazol-1-ium
SMILESc1ccc2cc(C[n+]3ccn(CCCCCCn4cc[n+](Cc5ccc6ccccc6c5)c4)c3)ccc2c1
InChIInChI=1S/C34H36N4/c1(7-17-35-19-21-37(27-35)25-29-13-15-31-9-3-5-11-33(31)23-29)2-8-18-36-20-22-38(28-36)26-30-14-16-32-10-4-6-12-34(32)24-30/h3-6,9-16,19-24,27-28H,1-2,7-8,17-18,25-26H2/q+2
InChIKeyNIHPUOLSPFZMCE-UHFFFAOYSA-N
XLogP6.53
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.69
LogP ≤ 56.53
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-[6-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]hexyl]imidazol-1-ium?
The IUPAC name of 1-(naphthalen-2-ylmethyl)-3-[6-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]hexyl]imidazol-1-ium (CID 155815677) is 1-(naphthalen-2-ylmethyl)-3-[6-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]hexyl]imidazol-1-ium.
What is the SMILES notation for 1-(naphthalen-2-ylmethyl)-3-[6-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]hexyl]imidazol-1-ium?
The canonical SMILES for 1-(naphthalen-2-ylmethyl)-3-[6-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]hexyl]imidazol-1-ium is c1ccc2cc(C[n+]3ccn(CCCCCCn4cc[n+](Cc5ccc6ccccc6c5)c4)c3)ccc2c1.
What is the InChIKey of 1-(naphthalen-2-ylmethyl)-3-[6-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]hexyl]imidazol-1-ium?
The InChIKey is NIHPUOLSPFZMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4/c1(7-17-35-19-21-37(27-35)25-29-13-15-31-9-3-5-11-33(31)23-29)2-8-18-36-20-22-38(28-36)26-30-14-16-32-10-4-6-12-34(32)24-30/h3-6,9-16,19-24,27-28H,1-2,7-8,17-18,25-26H2/q+2.
What are the key properties of 1-(naphthalen-2-ylmethyl)-3-[6-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]hexyl]imidazol-1-ium?
1-(naphthalen-2-ylmethyl)-3-[6-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]hexyl]imidazol-1-ium has a molecular weight of 500.69 g/mol, XLogP of 6.53, 11 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-[6-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]hexyl]imidazol-1-ium is sourced from PubChem (CID 155815677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).