1-ethyl-2-[3-(3-methylpentan-3-yl)naphthalen-2-yl]quinolin-1-ium

C27H30N+ — CID 123725780

IUPAC1-ethyl-2-[3-(3-methylpentan-3-yl)naphthalen-2-yl]quinolin-1-ium
SMILESCC[n+]1c(-c2cc3ccccc3cc2C(C)(CC)CC)ccc2ccccc21
InChIInChI=1S/C27H30N/c1-5-27(4,6-2)24-19-22-14-9-8-13-21(22)18-23(24)26-17-16-20-12-10-11-15-25(20)28(26)7-3/h8-19H,5-7H2,1-4H3/q+1
InChIKeyBKBZWSRZHNOFGT-UHFFFAOYSA-N
MW368.54 g/mol
LogP7.05
Rot. Bonds5

About 1-ethyl-2-[3-(3-methylpentan-3-yl)naphthalen-2-yl]quinolin-1-ium

1-ethyl-2-[3-(3-methylpentan-3-yl)naphthalen-2-yl]quinolin-1-ium (PubChem CID 123725780) has the molecular formula C27H30N+ and a molecular weight of 368.54 g/mol. Its IUPAC name is 1-ethyl-2-[3-(3-methylpentan-3-yl)naphthalen-2-yl]quinolin-1-ium.

Molecular Properties

Compound Name1-ethyl-2-[3-(3-methylpentan-3-yl)naphthalen-2-yl]quinolin-1-ium
PubChem CID123725780
Molecular FormulaC27H30N+
Molecular Weight368.54 g/mol
Exact Mass368.24
IUPAC Name1-ethyl-2-[3-(3-methylpentan-3-yl)naphthalen-2-yl]quinolin-1-ium
SMILESCC[n+]1c(-c2cc3ccccc3cc2C(C)(CC)CC)ccc2ccccc21
InChIInChI=1S/C27H30N/c1-5-27(4,6-2)24-19-22-14-9-8-13-21(22)18-23(24)26-17-16-20-12-10-11-15-25(20)28(26)7-3/h8-19H,5-7H2,1-4H3/q+1
InChIKeyBKBZWSRZHNOFGT-UHFFFAOYSA-N
XLogP7.05
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.54
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-(3-methylpentan-3-yl)naphthalen-2-yl]-2-propylisoquinolin-2-ium
CID 123439785
2-chloro-1-ethylquinolin-1-ium tetrafluoroborate
CID 13211342
1-ethyl-2-methylquinolin-1-ium;tetraphenylboranuide
CID 19432201
1-methyl-2-(3-methylanthracen-2-yl)quinolin-1-ium
CID 59372149
2,3-ditert-butylnaphthalene
CID 14173307
2-[2-methyl-1-(2-methyl-2-naphthalen-2-ylbutoxy)butan-2-yl]naphthalene
CID 57148358
1-methyl-2-[2-methyl-5-(2-methylpropoxy)phenyl]quinolin-1-ium
CID 123409850
2-(3-methylpentan-3-yl)-1-benzofuran
CID 143330930
4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]benzene-1,2-diol
CID 59595288
4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline chloride
CID 14251796
anthracene;benzene;tetrakis(2,2-dimethylpropane);ethane;naphthalene;propane
CID 161162660
4-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]benzaldehyde
CID 54378783

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(3-methylpentan-3-yl)naphthalen-2-yl]quinolin-1-ium?
The IUPAC name of 1-ethyl-2-[3-(3-methylpentan-3-yl)naphthalen-2-yl]quinolin-1-ium (CID 123725780) is 1-ethyl-2-[3-(3-methylpentan-3-yl)naphthalen-2-yl]quinolin-1-ium.
What is the SMILES notation for 1-ethyl-2-[3-(3-methylpentan-3-yl)naphthalen-2-yl]quinolin-1-ium?
The canonical SMILES for 1-ethyl-2-[3-(3-methylpentan-3-yl)naphthalen-2-yl]quinolin-1-ium is CC[n+]1c(-c2cc3ccccc3cc2C(C)(CC)CC)ccc2ccccc21.
What is the InChIKey of 1-ethyl-2-[3-(3-methylpentan-3-yl)naphthalen-2-yl]quinolin-1-ium?
The InChIKey is BKBZWSRZHNOFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N/c1-5-27(4,6-2)24-19-22-14-9-8-13-21(22)18-23(24)26-17-16-20-12-10-11-15-25(20)28(26)7-3/h8-19H,5-7H2,1-4H3/q+1.
What are the key properties of 1-ethyl-2-[3-(3-methylpentan-3-yl)naphthalen-2-yl]quinolin-1-ium?
1-ethyl-2-[3-(3-methylpentan-3-yl)naphthalen-2-yl]quinolin-1-ium has a molecular weight of 368.54 g/mol, XLogP of 7.05, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(3-methylpentan-3-yl)naphthalen-2-yl]quinolin-1-ium is sourced from PubChem (CID 123725780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).