8-butyl-1-[5-tert-butyl-2-[3-[2-(2-ethylphenyl)pyridin-1-ium-1-yl]butyl]phenyl]-2-methylnaphtho[2,1-f]isoquinolin-2-ium

C49H54N2+2 — CID 123641816

IUPAC8-butyl-1-[5-tert-butyl-2-[3-[2-(2-ethylphenyl)pyridin-1-ium-1-yl]butyl]phenyl]-2-methylnaphtho[2,1-f]isoquinolin-2-ium
SMILESCCCCc1ccc2c(ccc3c4cc[n+](C)c(-c5cc(C(C)(C)C)ccc5CCC(C)[n+]5ccccc5-c5ccccc5CC)c4ccc23)c1
InChIInChI=1S/C49H54N2/c1-8-10-15-35-20-25-40-38(32-35)23-26-43-42(40)27-28-45-44(43)29-31-50(7)48(45)46-33-39(49(4,5)6)24-22-37(46)21-19-34(3)51-30-14-13-18-47(51)41-17-12-11-16-36(41)9-2/h11-14,16-18,20,22-34H,8-10,15,19,21H2,1-7H3/q+2
InChIKeyLQWKMWQUMGPUGU-UHFFFAOYSA-N
MW670.98 g/mol
LogP11.99
Rot. Bonds10

About 8-butyl-1-[5-tert-butyl-2-[3-[2-(2-ethylphenyl)pyridin-1-ium-1-yl]butyl]phenyl]-2-methylnaphtho[2,1-f]isoquinolin-2-ium

8-butyl-1-[5-tert-butyl-2-[3-[2-(2-ethylphenyl)pyridin-1-ium-1-yl]butyl]phenyl]-2-methylnaphtho[2,1-f]isoquinolin-2-ium (PubChem CID 123641816) has the molecular formula C49H54N2+2 and a molecular weight of 670.98 g/mol. Its IUPAC name is 8-butyl-1-[5-tert-butyl-2-[3-[2-(2-ethylphenyl)pyridin-1-ium-1-yl]butyl]phenyl]-2-methylnaphtho[2,1-f]isoquinolin-2-ium.

Molecular Properties

Compound Name8-butyl-1-[5-tert-butyl-2-[3-[2-(2-ethylphenyl)pyridin-1-ium-1-yl]butyl]phenyl]-2-methylnaphtho[2,1-f]isoquinolin-2-ium
PubChem CID123641816
Molecular FormulaC49H54N2+2
Molecular Weight670.98 g/mol
Exact Mass670.43
IUPAC Name8-butyl-1-[5-tert-butyl-2-[3-[2-(2-ethylphenyl)pyridin-1-ium-1-yl]butyl]phenyl]-2-methylnaphtho[2,1-f]isoquinolin-2-ium
SMILESCCCCc1ccc2c(ccc3c4cc[n+](C)c(-c5cc(C(C)(C)C)ccc5CCC(C)[n+]5ccccc5-c5ccccc5CC)c4ccc23)c1
InChIInChI=1S/C49H54N2/c1-8-10-15-35-20-25-40-38(32-35)23-26-43-42(40)27-28-45-44(43)29-31-50(7)48(45)46-33-39(49(4,5)6)24-22-37(46)21-19-34(3)51-30-14-13-18-47(51)41-17-12-11-16-36(41)9-2/h11-14,16-18,20,22-34H,8-10,15,19,21H2,1-7H3/q+2
InChIKeyLQWKMWQUMGPUGU-UHFFFAOYSA-N
XLogP11.99
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.98
LogP ≤ 511.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 8-butyl-1-[5-tert-butyl-2-[3-[2-(2-ethylphenyl)pyridin-1-ium-1-yl]butyl]phenyl]-2-methylnaphtho[2,1-f]isoquinolin-2-ium with MolForge

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Launch Full Analysis

Related Compounds

6-butyl-2-ethyl-1-[2-(3-methylpentan-3-yl)phenyl]isoquinolin-2-ium
CID 123489768
18-nonylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
CID 123838982
2-(5-butyl-2-methylphenyl)-1-methylpyridin-1-ium
CID 167365680
3-ethyl-4-(2-ethylphenyl)benzo[f]isoquinolin-3-ium
CID 123384672
3-butylpicene;3-decylpicene;3,10-di(tetradecyl)picene;3-dodecylpicene;3-ethylpicene;3-heptylpicene;3-hexylpicene;3-methylpicene;3-nonylpicene;3-octylpicene;3-pentylpicene;3-propylpicene;3-tetradecylpicene;3-tridecylpicene;3-undecylpicene
CID 158031871
3-butyl-8-[2-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]ethyl]-9,9-diethyl-8H-isoquinolino[2,1-c]quinazolin-7-ium
CID 123625815
2-butylpentacene
CID 172754039
2-butyltetracene
CID 177478805
4-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-[3-(2,2-dimethylpropyl)carbazol-9-yl]-3-methylbenzo[f]isoquinolin-3-ium
CID 171459458
8-tert-butyl-2,5-dimethyl-16-(4-methylpentyl)-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6(11),7,9,13(18),14,16,19-nonaene
CID 123420933
16-butyl-2,5-diethyl-4-[1-(1-methylpyridin-1-ium-2-yl)naphthalen-2-yl]-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6,8,10,13(18),14,16,19-nonaene
CID 123266787
7,20-dipentylhexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20,23,25-tridecaene
CID 58411397

Frequently Asked Questions

What is the IUPAC name of 8-butyl-1-[5-tert-butyl-2-[3-[2-(2-ethylphenyl)pyridin-1-ium-1-yl]butyl]phenyl]-2-methylnaphtho[2,1-f]isoquinolin-2-ium?
The IUPAC name of 8-butyl-1-[5-tert-butyl-2-[3-[2-(2-ethylphenyl)pyridin-1-ium-1-yl]butyl]phenyl]-2-methylnaphtho[2,1-f]isoquinolin-2-ium (CID 123641816) is 8-butyl-1-[5-tert-butyl-2-[3-[2-(2-ethylphenyl)pyridin-1-ium-1-yl]butyl]phenyl]-2-methylnaphtho[2,1-f]isoquinolin-2-ium.
What is the SMILES notation for 8-butyl-1-[5-tert-butyl-2-[3-[2-(2-ethylphenyl)pyridin-1-ium-1-yl]butyl]phenyl]-2-methylnaphtho[2,1-f]isoquinolin-2-ium?
The canonical SMILES for 8-butyl-1-[5-tert-butyl-2-[3-[2-(2-ethylphenyl)pyridin-1-ium-1-yl]butyl]phenyl]-2-methylnaphtho[2,1-f]isoquinolin-2-ium is CCCCc1ccc2c(ccc3c4cc[n+](C)c(-c5cc(C(C)(C)C)ccc5CCC(C)[n+]5ccccc5-c5ccccc5CC)c4ccc23)c1.
What is the InChIKey of 8-butyl-1-[5-tert-butyl-2-[3-[2-(2-ethylphenyl)pyridin-1-ium-1-yl]butyl]phenyl]-2-methylnaphtho[2,1-f]isoquinolin-2-ium?
The InChIKey is LQWKMWQUMGPUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H54N2/c1-8-10-15-35-20-25-40-38(32-35)23-26-43-42(40)27-28-45-44(43)29-31-50(7)48(45)46-33-39(49(4,5)6)24-22-37(46)21-19-34(3)51-30-14-13-18-47(51)41-17-12-11-16-36(41)9-2/h11-14,16-18,20,22-34H,8-10,15,19,21H2,1-7H3/q+2.
What are the key properties of 8-butyl-1-[5-tert-butyl-2-[3-[2-(2-ethylphenyl)pyridin-1-ium-1-yl]butyl]phenyl]-2-methylnaphtho[2,1-f]isoquinolin-2-ium?
8-butyl-1-[5-tert-butyl-2-[3-[2-(2-ethylphenyl)pyridin-1-ium-1-yl]butyl]phenyl]-2-methylnaphtho[2,1-f]isoquinolin-2-ium has a molecular weight of 670.98 g/mol, XLogP of 11.99, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butyl-1-[5-tert-butyl-2-[3-[2-(2-ethylphenyl)pyridin-1-ium-1-yl]butyl]phenyl]-2-methylnaphtho[2,1-f]isoquinolin-2-ium is sourced from PubChem (CID 123641816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).