1-[(1R)-1-naphthalen-1-ylethyl]-3-[[2-[[3-[(1R)-1-naphthalen-1-ylethyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium

C38H36N4+2 — CID 101432409

IUPAC1-[(1R)-1-naphthalen-1-ylethyl]-3-[[2-[[3-[(1R)-1-naphthalen-1-ylethyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium
SMILESC[C@H](c1cccc2ccccc12)n1cc[n+](Cc2ccccc2C[n+]2ccn([C@H](C)c3cccc4ccccc34)c2)c1
InChIInChI=1S/C38H36N4/c1-29(35-19-9-15-31-11-5-7-17-37(31)35)41-23-21-39(27-41)25-33-13-3-4-14-34(33)26-40-22-24-42(28-40)30(2)36-20-10-16-32-12-6-8-18-38(32)36/h3-24,27-30H,25-26H2,1-2H3/q+2/t29-,30-/m1/s1
InChIKeyKJLIOQZVRCCULJ-LOYHVIPDSA-N
MW548.73 g/mol
LogP7.49
Rot. Bonds8

About 1-[(1R)-1-naphthalen-1-ylethyl]-3-[[2-[[3-[(1R)-1-naphthalen-1-ylethyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium

1-[(1R)-1-naphthalen-1-ylethyl]-3-[[2-[[3-[(1R)-1-naphthalen-1-ylethyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium (PubChem CID 101432409) has the molecular formula C38H36N4+2 and a molecular weight of 548.73 g/mol. Its IUPAC name is 1-[(1R)-1-naphthalen-1-ylethyl]-3-[[2-[[3-[(1R)-1-naphthalen-1-ylethyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium.

Molecular Properties

Compound Name1-[(1R)-1-naphthalen-1-ylethyl]-3-[[2-[[3-[(1R)-1-naphthalen-1-ylethyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium
PubChem CID101432409
Molecular FormulaC38H36N4+2
Molecular Weight548.73 g/mol
Exact Mass548.29
IUPAC Name1-[(1R)-1-naphthalen-1-ylethyl]-3-[[2-[[3-[(1R)-1-naphthalen-1-ylethyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium
SMILESC[C@H](c1cccc2ccccc12)n1cc[n+](Cc2ccccc2C[n+]2ccn([C@H](C)c3cccc4ccccc34)c2)c1
InChIInChI=1S/C38H36N4/c1-29(35-19-9-15-31-11-5-7-17-37(31)35)41-23-21-39(27-41)25-33-13-3-4-14-34(33)26-40-22-24-42(28-40)30(2)36-20-10-16-32-12-6-8-18-38(32)36/h3-24,27-30H,25-26H2,1-2H3/q+2/t29-,30-/m1/s1
InChIKeyKJLIOQZVRCCULJ-LOYHVIPDSA-N
XLogP7.49
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.73
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis[(1S)-1-naphthalen-1-ylethyl]imidazol-1-ium chloride
CID 156599776
4-butan-2-yl-1-(naphthalen-1-ylmethyl)pyridin-1-ium
CID 155629331
1-[(1R)-1-[[(1R)-1-naphthalen-1-ylethyl]disulfanyl]ethyl]naphthalene
CID 131854345
(4S)-3-[(1R)-1-naphthalen-1-ylethyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 14383325
5-hydroxy-1-(1-naphthalen-1-ylethyl)-4-oxopyridine-3-carboxylic acid
CID 127050679
1,3-bis[(1R)-2,2-dimethyl-1-naphthalen-1-ylpropyl]imidazol-1-ium
CID 71770977
N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-2-[3-(naphthalen-1-ylmethyl)imidazol-3-ium-1-yl]acetamide chloride
CID 46914968
1-[(1R)-1-naphthalen-1-ylethyl]pyrrolidin-2-one
CID 162354731
2-naphthalen-1-ylpropanehydrazide
CID 116843953
ethane;methane;1-propan-2-ylnaphthalene
CID 160778548
1-(2-methyl-1-naphthalen-1-ylpropyl)naphthalene
CID 174755343
CID 174906138
CID 174906138

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-naphthalen-1-ylethyl]-3-[[2-[[3-[(1R)-1-naphthalen-1-ylethyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium?
The IUPAC name of 1-[(1R)-1-naphthalen-1-ylethyl]-3-[[2-[[3-[(1R)-1-naphthalen-1-ylethyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium (CID 101432409) is 1-[(1R)-1-naphthalen-1-ylethyl]-3-[[2-[[3-[(1R)-1-naphthalen-1-ylethyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium.
What is the SMILES notation for 1-[(1R)-1-naphthalen-1-ylethyl]-3-[[2-[[3-[(1R)-1-naphthalen-1-ylethyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium?
The canonical SMILES for 1-[(1R)-1-naphthalen-1-ylethyl]-3-[[2-[[3-[(1R)-1-naphthalen-1-ylethyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium is C[C@H](c1cccc2ccccc12)n1cc[n+](Cc2ccccc2C[n+]2ccn([C@H](C)c3cccc4ccccc34)c2)c1.
What is the InChIKey of 1-[(1R)-1-naphthalen-1-ylethyl]-3-[[2-[[3-[(1R)-1-naphthalen-1-ylethyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium?
The InChIKey is KJLIOQZVRCCULJ-LOYHVIPDSA-N. The full InChI is InChI=1S/C38H36N4/c1-29(35-19-9-15-31-11-5-7-17-37(31)35)41-23-21-39(27-41)25-33-13-3-4-14-34(33)26-40-22-24-42(28-40)30(2)36-20-10-16-32-12-6-8-18-38(32)36/h3-24,27-30H,25-26H2,1-2H3/q+2/t29-,30-/m1/s1.
What are the key properties of 1-[(1R)-1-naphthalen-1-ylethyl]-3-[[2-[[3-[(1R)-1-naphthalen-1-ylethyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium?
1-[(1R)-1-naphthalen-1-ylethyl]-3-[[2-[[3-[(1R)-1-naphthalen-1-ylethyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium has a molecular weight of 548.73 g/mol, XLogP of 7.49, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-naphthalen-1-ylethyl]-3-[[2-[[3-[(1R)-1-naphthalen-1-ylethyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium is sourced from PubChem (CID 101432409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).