1-heptyl-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium

C32H34N+ — CID 3797415

IUPAC1-heptyl-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium
SMILESCCCCCCC[n+]1c(-c2ccccc2)cc(-c2ccccc2)c2c1-c1ccccc1CC2
InChIInChI=1S/C32H34N/c1-2-3-4-5-14-23-33-31(27-18-10-7-11-19-27)24-30(25-15-8-6-9-16-25)29-22-21-26-17-12-13-20-28(26)32(29)33/h6-13,15-20,24H,2-5,14,21-23H2,1H3/q+1
InChIKeySDUWFRBYANEDHF-UHFFFAOYSA-N
MW432.63 g/mol
LogP8.04
Rot. Bonds8

About 1-heptyl-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium

1-heptyl-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium (PubChem CID 3797415) has the molecular formula C32H34N+ and a molecular weight of 432.63 g/mol. Its IUPAC name is 1-heptyl-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium.

Molecular Properties

Compound Name1-heptyl-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium
PubChem CID3797415
Molecular FormulaC32H34N+
Molecular Weight432.63 g/mol
Exact Mass432.27
IUPAC Name1-heptyl-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium
SMILESCCCCCCC[n+]1c(-c2ccccc2)cc(-c2ccccc2)c2c1-c1ccccc1CC2
InChIInChI=1S/C32H34N/c1-2-3-4-5-14-23-33-31(27-18-10-7-11-19-27)24-30(25-15-8-6-9-16-25)29-22-21-26-17-12-13-20-28(26)32(29)33/h6-13,15-20,24H,2-5,14,21-23H2,1H3/q+1
InChIKeySDUWFRBYANEDHF-UHFFFAOYSA-N
XLogP8.04
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.63
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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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Related Compounds

2-octyl-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene tetrafluoroborate
CID 13350208
1-(2-chloropropyl)-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium
CID 3266272
2-hexyl-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate
CID 12656061
ethyl 2-(2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium-1-yl)acetate tetrafluoroborate
CID 12842371
5-[1-butyl-2-(4-carboxyphenyl)-5,6-dihydrobenzo[h]quinolin-1-ium-4-yl]-2-methoxybenzenesulfonate
CID 3768990
1-heptyl-2,3,5,6-tetraphenylpyridin-1-ium
CID 3734324
1-octyl-2,4,6-triphenylpyridin-1-ium tetrafluoroborate
CID 12564811
2,4-diphenyl-1-pyridin-2-yl-5,6-dihydrobenzo[h]quinolin-1-ium
CID 4267923
2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)ethanamine
CID 3600714
13-phenyl-2-(2-phenylethyl)-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene
CID 5133681
2-(2-methylpropyl)-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene tetrafluoroborate
CID 44888381
6-(1-ethyl-3-phenyl-5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)hexanoic acid perchlorate
CID 45048318

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium?
The IUPAC name of 1-heptyl-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium (CID 3797415) is 1-heptyl-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium.
What is the SMILES notation for 1-heptyl-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium?
The canonical SMILES for 1-heptyl-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium is CCCCCCC[n+]1c(-c2ccccc2)cc(-c2ccccc2)c2c1-c1ccccc1CC2.
What is the InChIKey of 1-heptyl-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium?
The InChIKey is SDUWFRBYANEDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N/c1-2-3-4-5-14-23-33-31(27-18-10-7-11-19-27)24-30(25-15-8-6-9-16-25)29-22-21-26-17-12-13-20-28(26)32(29)33/h6-13,15-20,24H,2-5,14,21-23H2,1H3/q+1.
What are the key properties of 1-heptyl-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium?
1-heptyl-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium has a molecular weight of 432.63 g/mol, XLogP of 8.04, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium is sourced from PubChem (CID 3797415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).