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

C33H34N4+2 — CID 155812334

IUPAC1-(naphthalen-2-ylmethyl)-3-[5-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]pentyl]imidazol-1-ium
SMILESc1ccc2cc(C[n+]3ccn(CCCCCn4cc[n+](Cc5ccc6ccccc6c5)c4)c3)ccc2c1
InChIInChI=1S/C33H34N4/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/q+2
InChIKeyNVPXZEGGSUYMAA-UHFFFAOYSA-N
MW486.66 g/mol
LogP6.14
Rot. Bonds10

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

1-(naphthalen-2-ylmethyl)-3-[5-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]pentyl]imidazol-1-ium (PubChem CID 155812334) has the molecular formula C33H34N4+2 and a molecular weight of 486.66 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.

Molecular Properties

Compound Name1-(naphthalen-2-ylmethyl)-3-[5-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]pentyl]imidazol-1-ium
PubChem CID155812334
Molecular FormulaC33H34N4+2
Molecular Weight486.66 g/mol
Exact Mass486.28
IUPAC Name1-(naphthalen-2-ylmethyl)-3-[5-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]pentyl]imidazol-1-ium
SMILESc1ccc2cc(C[n+]3ccn(CCCCCn4cc[n+](Cc5ccc6ccccc6c5)c4)c3)ccc2c1
InChIInChI=1S/C33H34N4/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/q+2
InChIKeyNVPXZEGGSUYMAA-UHFFFAOYSA-N
XLogP6.14
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 56.14
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?
The IUPAC name of 1-(naphthalen-2-ylmethyl)-3-[5-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]pentyl]imidazol-1-ium (CID 155812334) is 1-(naphthalen-2-ylmethyl)-3-[5-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]pentyl]imidazol-1-ium.
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?
The canonical SMILES for 1-(naphthalen-2-ylmethyl)-3-[5-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]pentyl]imidazol-1-ium is 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?
The InChIKey is NVPXZEGGSUYMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4/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/q+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?
1-(naphthalen-2-ylmethyl)-3-[5-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]pentyl]imidazol-1-ium has a molecular weight of 486.66 g/mol, XLogP of 6.14, 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 is sourced from PubChem (CID 155812334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).