1-[[4-[4-[4-(chloromethyl)phenyl]-6-phenyloctan-2-yl]phenyl]methyl]pyridin-1-ium

C33H37ClN+ — CID 58454581

IUPAC1-[[4-[4-[4-(chloromethyl)phenyl]-6-phenyloctan-2-yl]phenyl]methyl]pyridin-1-ium
SMILESCCC(CC(CC(C)c1ccc(C[n+]2ccccc2)cc1)c1ccc(CCl)cc1)c1ccccc1
InChIInChI=1S/C33H37ClN/c1-3-29(31-10-6-4-7-11-31)23-33(32-18-12-27(24-34)13-19-32)22-26(2)30-16-14-28(15-17-30)25-35-20-8-5-9-21-35/h4-21,26,29,33H,3,22-25H2,1-2H3/q+1
InChIKeySUPYNQODISAZQF-UHFFFAOYSA-N
MW483.12 g/mol
LogP8.62
Rot. Bonds11

About 1-[[4-[4-[4-(chloromethyl)phenyl]-6-phenyloctan-2-yl]phenyl]methyl]pyridin-1-ium

1-[[4-[4-[4-(chloromethyl)phenyl]-6-phenyloctan-2-yl]phenyl]methyl]pyridin-1-ium (PubChem CID 58454581) has the molecular formula C33H37ClN+ and a molecular weight of 483.12 g/mol. Its IUPAC name is 1-[[4-[4-[4-(chloromethyl)phenyl]-6-phenyloctan-2-yl]phenyl]methyl]pyridin-1-ium.

Molecular Properties

Compound Name1-[[4-[4-[4-(chloromethyl)phenyl]-6-phenyloctan-2-yl]phenyl]methyl]pyridin-1-ium
PubChem CID58454581
Molecular FormulaC33H37ClN+
Molecular Weight483.12 g/mol
Exact Mass482.26
IUPAC Name1-[[4-[4-[4-(chloromethyl)phenyl]-6-phenyloctan-2-yl]phenyl]methyl]pyridin-1-ium
SMILESCCC(CC(CC(C)c1ccc(C[n+]2ccccc2)cc1)c1ccc(CCl)cc1)c1ccccc1
InChIInChI=1S/C33H37ClN/c1-3-29(31-10-6-4-7-11-31)23-33(32-18-12-27(24-34)13-19-32)22-26(2)30-16-14-28(15-17-30)25-35-20-8-5-9-21-35/h4-21,26,29,33H,3,22-25H2,1-2H3/q+1
InChIKeySUPYNQODISAZQF-UHFFFAOYSA-N
XLogP8.62
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.12
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[[4-[4-[4-(chloromethyl)phenyl]-6-phenyloctan-2-yl]phenyl]methyl]pyridin-1-ium with MolForge

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Related Compounds

1-butan-2-yl-4-(4,6-diphenyloctan-2-yl)benzene
CID 23386381
1-(3,7-diphenylnonan-5-yl)-4-[7-phenyl-1-(2-phenylbutyl)-5-[4-(3-phenylbutyl)phenyl]-3-[4-(2,4,8,10-tetraphenyldodecan-6-yl)phenyl]octyl]benzene
CID 59289101
1-(2,6-diphenyloctan-4-yl)-4-(3,6-diphenyloctan-4-yl)benzene
CID 143858458
1-bromo-4-[1-[2-(4-butan-2-ylphenyl)propyl]-3-phenylpentyl]benzene
CID 154824840
1-methoxy-4-(4-phenylhexan-2-yl)benzene
CID 134214893
4-(2,6-diphenyloctan-4-yl)pyridine;methane
CID 157478380
1-(chloromethyl)-4-[7-(4-iodophenyl)-2,2-dimethyl-5-phenyloctan-3-yl]benzene
CID 20677144
magnesium 4-[6-phenyl-4-(4-sulfonatophenyl)octan-2-yl]benzenesulfonate
CID 172972808
[4-[4-[4-(chloromethyl)phenyl]hexan-2-yl]phenyl] acetate
CID 59749655
4-(5-phenylhexan-3-yl)benzoic acid
CID 20813389
4-[4,6,8-tris(4-aminophenyl)decan-2-yl]aniline
CID 134463641
[4-[4-(4-chlorophenyl)hexan-2-yl]phenyl]-diphenylphosphane
CID 121259334

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-[4-(chloromethyl)phenyl]-6-phenyloctan-2-yl]phenyl]methyl]pyridin-1-ium?
The IUPAC name of 1-[[4-[4-[4-(chloromethyl)phenyl]-6-phenyloctan-2-yl]phenyl]methyl]pyridin-1-ium (CID 58454581) is 1-[[4-[4-[4-(chloromethyl)phenyl]-6-phenyloctan-2-yl]phenyl]methyl]pyridin-1-ium.
What is the SMILES notation for 1-[[4-[4-[4-(chloromethyl)phenyl]-6-phenyloctan-2-yl]phenyl]methyl]pyridin-1-ium?
The canonical SMILES for 1-[[4-[4-[4-(chloromethyl)phenyl]-6-phenyloctan-2-yl]phenyl]methyl]pyridin-1-ium is CCC(CC(CC(C)c1ccc(C[n+]2ccccc2)cc1)c1ccc(CCl)cc1)c1ccccc1.
What is the InChIKey of 1-[[4-[4-[4-(chloromethyl)phenyl]-6-phenyloctan-2-yl]phenyl]methyl]pyridin-1-ium?
The InChIKey is SUPYNQODISAZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClN/c1-3-29(31-10-6-4-7-11-31)23-33(32-18-12-27(24-34)13-19-32)22-26(2)30-16-14-28(15-17-30)25-35-20-8-5-9-21-35/h4-21,26,29,33H,3,22-25H2,1-2H3/q+1.
What are the key properties of 1-[[4-[4-[4-(chloromethyl)phenyl]-6-phenyloctan-2-yl]phenyl]methyl]pyridin-1-ium?
1-[[4-[4-[4-(chloromethyl)phenyl]-6-phenyloctan-2-yl]phenyl]methyl]pyridin-1-ium has a molecular weight of 483.12 g/mol, XLogP of 8.62, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-[4-(chloromethyl)phenyl]-6-phenyloctan-2-yl]phenyl]methyl]pyridin-1-ium is sourced from PubChem (CID 58454581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).